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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/SL1-260107-11ede596/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260107-11ede596/inputs/seq.fa: 1 curr_seq: _AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGCUGGAUGGUAGCUCGGUCGGGGUGGGUGGGUUGGCAAGUCUGAU 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..................................))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 4, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 3, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 2, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 1, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 0, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 49 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (S_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: 1 Temperature: 1.000000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (S_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: 1 Temperature: 1.050000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 42.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 42.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848554 (E_RNA) where: Base-Base interactions energy: -6.903 where: short stacking energy: -6.903 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 244.836 (S_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: 2 Temperature: 0.900000 Total energy: -361.740341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.740341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192767 (E_RNA) where: Base-Base interactions energy: -217.531 where: short stacking energy: -126.589 Base-Backbone interact. energy: -1.133 local terms energy: -145.529159 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -336.736700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.736700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.104741 (E_RNA) where: Base-Base interactions energy: -188.475 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.154 local terms energy: -149.475996 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -394.231284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.535035 (E_RNA) where: Base-Base interactions energy: -246.647 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.260 local terms energy: -147.628379 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -336.914078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.914078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.510789 (E_RNA) where: Base-Base interactions energy: -202.952 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.132 local terms energy: -135.426595 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -346.014388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.014388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.293636 (E_RNA) where: Base-Base interactions energy: -212.671 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.286 local terms energy: -133.336608 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -324.954662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.954662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.579200 (E_RNA) where: Base-Base interactions energy: -181.220 where: short stacking energy: -103.599 Base-Backbone interact. energy: -1.870 local terms energy: -146.488872 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -277.115088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.115088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.711479 (E_RNA) where: Base-Base interactions energy: -172.818 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.752 local terms energy: -104.140820 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -239.960078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.960078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.550319 (E_RNA) where: Base-Base interactions energy: -138.417 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.399 local terms energy: -104.734409 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -236.057711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.057711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.312838 (E_RNA) where: Base-Base interactions energy: -130.288 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.301 local terms energy: -115.724685 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -260.170277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.170277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.905387 (E_RNA) where: Base-Base interactions energy: -167.360 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.372 local terms energy: -94.173408 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -429.606595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.010314 (E_RNA) where: Base-Base interactions energy: -263.378 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.252 local terms energy: -167.379924 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -419.709012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.709012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.810457 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -145.925 Base-Backbone interact. energy: -1.902 local terms energy: -167.629402 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -389.224068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.224068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.237358 (E_RNA) where: Base-Base interactions energy: -233.652 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.243 local terms energy: -157.341799 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -346.713917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.713917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.995166 (E_RNA) where: Base-Base interactions energy: -206.840 where: short stacking energy: -127.643 Base-Backbone interact. energy: 0.186 local terms energy: -142.341309 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 2.281 (S_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: 3 Temperature: 1.100000 Total energy: -384.918737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.918737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.092052 (E_RNA) where: Base-Base interactions energy: -242.387 where: short stacking energy: -112.247 Base-Backbone interact. energy: -0.039 local terms energy: -142.666434 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -337.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.817604 (E_RNA) where: Base-Base interactions energy: -214.869 where: short stacking energy: -121.972 Base-Backbone interact. energy: -0.113 local terms energy: -123.835968 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -335.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.955675 (E_RNA) where: Base-Base interactions energy: -200.790 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.649 local terms energy: -134.516436 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -330.494893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.494893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.883290 (E_RNA) where: Base-Base interactions energy: -217.153 where: short stacking energy: -117.874 Base-Backbone interact. energy: -1.068 local terms energy: -112.662457 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -295.913530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.913530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.296306 (E_RNA) where: Base-Base interactions energy: -180.243 where: short stacking energy: -92.029 Base-Backbone interact. energy: -0.233 local terms energy: -115.820868 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -293.518783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.518783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.995160 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.371 local terms energy: -108.154970 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -494.531670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.531670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.915597 (E_RNA) where: Base-Base interactions energy: -329.395 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.601 local terms energy: -164.919658 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -430.845118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.845118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.883638 (E_RNA) where: Base-Base interactions energy: -270.288 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.293 local terms energy: -160.302266 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -392.163703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.163703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.415747 (E_RNA) where: Base-Base interactions energy: -236.239 where: short stacking energy: -128.729 Base-Backbone interact. energy: -1.073 local terms energy: -156.103557 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.614 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -395.627574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.627574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.017479 (E_RNA) where: Base-Base interactions energy: -245.093 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.454 local terms energy: -150.470352 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -421.865451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.865451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.924088 (E_RNA) where: Base-Base interactions energy: -282.090 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.381 local terms energy: -139.452969 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -397.896433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.896433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.646585 (E_RNA) where: Base-Base interactions energy: -258.513 where: short stacking energy: -120.502 Base-Backbone interact. energy: 1.342 local terms energy: -141.475681 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -361.200189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.200189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.307892 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -124.371 Base-Backbone interact. energy: -1.311 local terms energy: -136.484553 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -347.042067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.042067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.219023 (E_RNA) where: Base-Base interactions energy: -240.878 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.380 local terms energy: -105.960978 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -300.801675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.801675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.035035 (E_RNA) where: Base-Base interactions energy: -185.343 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.341 local terms energy: -115.350491 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -321.428946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.428946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.810006 (E_RNA) where: Base-Base interactions energy: -196.894 where: short stacking energy: -106.322 Base-Backbone interact. energy: -0.298 local terms energy: -124.618257 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -526.641550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696572 (E_RNA) where: Base-Base interactions energy: -342.791 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.101 local terms energy: -183.804611 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -487.158326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.158326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.410317 (E_RNA) where: Base-Base interactions energy: -326.997 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.245 local terms energy: -160.168184 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -386.717773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.717773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.410380 (E_RNA) where: Base-Base interactions energy: -235.958 where: short stacking energy: -134.541 Base-Backbone interact. energy: 0.495 local terms energy: -152.947558 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -32.343 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -468.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099860 (E_RNA) where: Base-Base interactions energy: -311.746 where: short stacking energy: -157.394 Base-Backbone interact. energy: 1.112 local terms energy: -158.465759 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -392.746118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.746118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.764637 (E_RNA) where: Base-Base interactions energy: -250.022 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.754 local terms energy: -141.988802 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -410.817150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.817150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.921684 (E_RNA) where: Base-Base interactions energy: -265.648 where: short stacking energy: -127.864 Base-Backbone interact. energy: -0.836 local terms energy: -144.437751 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -370.231658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.231658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.540548 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -120.732 Base-Backbone interact. energy: -1.757 local terms energy: -131.021561 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -325.851535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.851535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.033945 (E_RNA) where: Base-Base interactions energy: -201.420 where: short stacking energy: -112.886 Base-Backbone interact. energy: -1.110 local terms energy: -123.503590 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -322.767747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.767747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.803465 (E_RNA) where: Base-Base interactions energy: -199.821 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.404 local terms energy: -122.578372 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -302.045793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.045793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.247620 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -87.848 Base-Backbone interact. energy: -0.279 local terms energy: -111.749040 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -546.962995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.962995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.131796 (E_RNA) where: Base-Base interactions energy: -370.224 where: short stacking energy: -182.499 Base-Backbone interact. energy: -0.196 local terms energy: -176.712099 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -485.631777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.631777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.875859 (E_RNA) where: Base-Base interactions energy: -329.062 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.439 local terms energy: -156.375179 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -488.232738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.232738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513534 (E_RNA) where: Base-Base interactions energy: -331.628 where: short stacking energy: -157.436 Base-Backbone interact. energy: -1.848 local terms energy: -155.036903 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -375.774423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.774423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.587810 (E_RNA) where: Base-Base interactions energy: -232.522 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.408 local terms energy: -143.657793 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.813 (S_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: 6 Temperature: 1.100000 Total energy: -465.921492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.014007 (E_RNA) where: Base-Base interactions energy: -318.692 where: short stacking energy: -158.732 Base-Backbone interact. energy: 0.202 local terms energy: -147.524529 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -360.561817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.329862 (E_RNA) where: Base-Base interactions energy: -225.398 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.142 local terms energy: -135.789563 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -361.351896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.351896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.620786 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -116.573 Base-Backbone interact. energy: -1.034 local terms energy: -139.874496 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -315.800905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.800905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.833535 (E_RNA) where: Base-Base interactions energy: -198.048 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.672 local terms energy: -117.113696 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -313.912699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.912699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.174328 (E_RNA) where: Base-Base interactions energy: -185.590 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.270 local terms energy: -128.314330 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -307.596541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.596541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.829943 (E_RNA) where: Base-Base interactions energy: -185.153 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.226 local terms energy: -122.450813 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -552.439194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465532 (E_RNA) where: Base-Base interactions energy: -373.904 where: short stacking energy: -187.009 Base-Backbone interact. energy: -0.650 local terms energy: -177.911137 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -516.414549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.414549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.527757 (E_RNA) where: Base-Base interactions energy: -349.311 where: short stacking energy: -171.736 Base-Backbone interact. energy: -1.873 local terms energy: -165.343630 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -512.771072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.771072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.075562 (E_RNA) where: Base-Base interactions energy: -363.361 where: short stacking energy: -150.639 Base-Backbone interact. energy: -1.005 local terms energy: -148.709324 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -476.259776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.259776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.433860 (E_RNA) where: Base-Base interactions energy: -333.928 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.617 local terms energy: -141.888354 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -394.635884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.635884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.821935 (E_RNA) where: Base-Base interactions energy: -255.057 where: short stacking energy: -119.866 Base-Backbone interact. energy: -1.215 local terms energy: -139.550070 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -22.930 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: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -379.181782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.181782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.520329 (E_RNA) where: Base-Base interactions energy: -257.019 where: short stacking energy: -131.024 Base-Backbone interact. energy: 4.624 local terms energy: -127.126066 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -393.487394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.487394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.487394 (E_RNA) where: Base-Base interactions energy: -247.808 where: short stacking energy: -128.727 Base-Backbone interact. energy: 0.133 local terms energy: -145.812522 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -331.022093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.022093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.053551 (E_RNA) where: Base-Base interactions energy: -220.761 where: short stacking energy: -127.530 Base-Backbone interact. energy: -0.108 local terms energy: -110.184820 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -310.035496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.035496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.952550 (E_RNA) where: Base-Base interactions energy: -185.474 where: short stacking energy: -103.530 Base-Backbone interact. energy: 0.078 local terms energy: -126.556959 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -22.542 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -303.881742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.881742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.971282 (E_RNA) where: Base-Base interactions energy: -199.182 where: short stacking energy: -87.656 Base-Backbone interact. energy: -0.116 local terms energy: -104.673852 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -549.245239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.245239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321822 (E_RNA) where: Base-Base interactions energy: -369.588 where: short stacking energy: -181.097 Base-Backbone interact. energy: 0.387 local terms energy: -180.121187 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -531.692061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.692061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.740996 (E_RNA) where: Base-Base interactions energy: -356.568 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.910 local terms energy: -174.263786 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -515.650752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.650752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.111454 (E_RNA) where: Base-Base interactions energy: -349.523 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.576 local terms energy: -166.011848 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -524.987797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.987797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284905 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.328 local terms energy: -149.616294 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -426.510215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.510215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.686499 (E_RNA) where: Base-Base interactions energy: -275.298 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.317 local terms energy: -151.071443 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -398.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.528825 (E_RNA) where: Base-Base interactions energy: -274.546 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.435 local terms energy: -125.548503 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -25.990 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: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -439.689543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.689543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.871244 (E_RNA) where: Base-Base interactions energy: -305.014 where: short stacking energy: -132.651 Base-Backbone interact. energy: -0.464 local terms energy: -134.393857 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -330.195163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.195163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.437096 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.286 local terms energy: -121.994851 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -336.137239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.137239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.254655 (E_RNA) where: Base-Base interactions energy: -200.897 where: short stacking energy: -97.250 Base-Backbone interact. energy: 1.182 local terms energy: -136.539608 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -350.577965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.577965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.905723 (E_RNA) where: Base-Base interactions energy: -227.554 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.472 local terms energy: -122.879711 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -547.930210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.044869 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.638 local terms energy: -176.045448 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -520.314169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.314169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342506 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -161.459 Base-Backbone interact. energy: 0.627 local terms energy: -179.968449 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -529.605001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.605001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.740134 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -160.233 Base-Backbone interact. energy: 0.223 local terms energy: -161.305938 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -522.415228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.415228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.758145 (E_RNA) where: Base-Base interactions energy: -358.996 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.481 local terms energy: -163.280977 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -391.435520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.435520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470697 (E_RNA) where: Base-Base interactions energy: -250.227 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.527 local terms energy: -140.716583 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -466.693376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.693376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.762237 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.113 local terms energy: -142.899483 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -420.749915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.749915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.840310 (E_RNA) where: Base-Base interactions energy: -296.408 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.043 local terms energy: -124.389311 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -345.449560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.449560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.755519 (E_RNA) where: Base-Base interactions energy: -220.168 where: short stacking energy: -114.820 Base-Backbone interact. energy: 2.939 local terms energy: -128.526113 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -323.562804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.562804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.607300 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -92.643 Base-Backbone interact. energy: -2.013 local terms energy: -126.371536 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -298.571712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.571712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.250726 (E_RNA) where: Base-Base interactions energy: -193.615 where: short stacking energy: -80.884 Base-Backbone interact. energy: 0.061 local terms energy: -105.697218 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -557.115057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.115057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268343 (E_RNA) where: Base-Base interactions energy: -367.520 where: short stacking energy: -188.453 Base-Backbone interact. energy: -1.445 local terms energy: -188.303892 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -517.487125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.487125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.914569 (E_RNA) where: Base-Base interactions energy: -349.359 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.391 local terms energy: -168.164010 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -555.958811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099589 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.515 local terms energy: -170.556828 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -552.583311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.583311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768413 (E_RNA) where: Base-Base interactions energy: -381.047 where: short stacking energy: -169.891 Base-Backbone interact. energy: -1.237 local terms energy: -170.484358 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -488.349002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.349002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.462764 (E_RNA) where: Base-Base interactions energy: -340.504 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.675 local terms energy: -147.284186 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -388.473919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.473919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.616951 (E_RNA) where: Base-Base interactions energy: -248.589 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.347 local terms energy: -139.681043 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -463.429539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.429539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.534838 (E_RNA) where: Base-Base interactions energy: -306.738 where: short stacking energy: -145.748 Base-Backbone interact. energy: -1.622 local terms energy: -155.174624 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -329.682630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.682630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.057603 (E_RNA) where: Base-Base interactions energy: -201.098 where: short stacking energy: -109.244 Base-Backbone interact. energy: -1.246 local terms energy: -127.713647 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -331.651472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.651472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.729191 (E_RNA) where: Base-Base interactions energy: -203.992 where: short stacking energy: -94.128 Base-Backbone interact. energy: 2.120 local terms energy: -129.857437 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -317.898472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.898472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.128771 (E_RNA) where: Base-Base interactions energy: -211.744 where: short stacking energy: -112.555 Base-Backbone interact. energy: 2.066 local terms energy: -108.451598 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -561.731444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048356 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -183.072 Base-Backbone interact. energy: -2.017 local terms energy: -184.759158 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -572.945584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034737 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.776 local terms energy: -174.997734 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -487.934215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.934215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.223119 (E_RNA) where: Base-Base interactions energy: -320.521 where: short stacking energy: -164.957 Base-Backbone interact. energy: -1.443 local terms energy: -166.259571 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -541.516519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668149 (E_RNA) where: Base-Base interactions energy: -381.138 where: short stacking energy: -183.926 Base-Backbone interact. energy: -0.867 local terms energy: -159.663313 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -484.544408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.544408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.661981 (E_RNA) where: Base-Base interactions energy: -338.867 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.739 local terms energy: -145.056022 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -437.872628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.872628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.293056 (E_RNA) where: Base-Base interactions energy: -294.225 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.490 local terms energy: -143.578635 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -380.200438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.200438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.309590 (E_RNA) where: Base-Base interactions energy: -236.393 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.882 local terms energy: -143.034605 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -323.823569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.823569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.242611 (E_RNA) where: Base-Base interactions energy: -196.769 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.237 local terms energy: -127.237080 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -318.580532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.580532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.980575 (E_RNA) where: Base-Base interactions energy: -203.348 where: short stacking energy: -114.754 Base-Backbone interact. energy: 0.140 local terms energy: -115.772611 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -300.188137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.188137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.264561 (E_RNA) where: Base-Base interactions energy: -169.550 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.605 local terms energy: -130.110096 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -569.288238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313535 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.360 local terms energy: -178.275136 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -546.824664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832167 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.558 local terms energy: -174.008665 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -553.328731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.328731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.462529 (E_RNA) where: Base-Base interactions energy: -384.055 where: short stacking energy: -175.248 Base-Backbone interact. energy: 0.570 local terms energy: -169.977925 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -452.500800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.500800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.924567 (E_RNA) where: Base-Base interactions energy: -281.637 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.239 local terms energy: -171.048225 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -475.560314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.560314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.735644 (E_RNA) where: Base-Base interactions energy: -323.206 where: short stacking energy: -138.342 Base-Backbone interact. energy: -1.406 local terms energy: -151.123896 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -444.453688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.453688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.570136 (E_RNA) where: Base-Base interactions energy: -308.890 where: short stacking energy: -146.838 Base-Backbone interact. energy: -1.058 local terms energy: -134.622300 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -360.561607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.904780 (E_RNA) where: Base-Base interactions energy: -223.211 where: short stacking energy: -107.958 Base-Backbone interact. energy: -1.427 local terms energy: -136.267014 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -330.053172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.053172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.429420 (E_RNA) where: Base-Base interactions energy: -201.144 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.351 local terms energy: -128.933902 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -305.333147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.333147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.536483 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.159 local terms energy: -115.077376 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -310.513150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.513150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.872779 (E_RNA) where: Base-Base interactions energy: -187.996 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.644 local terms energy: -122.232238 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -564.835688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210093 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.308 local terms energy: -173.314525 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -554.952863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205822 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -162.215 Base-Backbone interact. energy: -1.106 local terms energy: -174.067242 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -543.046970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.284207 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.613 local terms energy: -174.594314 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -464.765247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.765247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.064236 (E_RNA) where: Base-Base interactions energy: -307.534 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.098 local terms energy: -157.432295 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -457.675853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.675853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786898 (E_RNA) where: Base-Base interactions energy: -303.300 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.044 local terms energy: -154.443308 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -488.690631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.690631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703476 (E_RNA) where: Base-Base interactions energy: -334.096 where: short stacking energy: -152.083 Base-Backbone interact. energy: -1.043 local terms energy: -153.564922 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -376.402757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.402757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.934968 (E_RNA) where: Base-Base interactions energy: -252.525 where: short stacking energy: -127.157 Base-Backbone interact. energy: -1.470 local terms energy: -122.940385 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -311.561478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.561478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.627718 (E_RNA) where: Base-Base interactions energy: -207.669 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.463 local terms energy: -103.496100 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -316.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.332424 (E_RNA) where: Base-Base interactions energy: -208.627 where: short stacking energy: -121.798 Base-Backbone interact. energy: 0.964 local terms energy: -109.670042 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -301.299285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.403250 (E_RNA) where: Base-Base interactions energy: -181.474 where: short stacking energy: -88.081 Base-Backbone interact. energy: 4.333 local terms energy: -124.261834 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -587.578502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.578502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.980689 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -186.322 Base-Backbone interact. energy: -1.469 local terms energy: -181.179150 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -579.391543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.482174 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -186.671 Base-Backbone interact. energy: -0.288 local terms energy: -175.062383 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -539.002234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114432 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -178.926 Base-Backbone interact. energy: -0.299 local terms energy: -161.797763 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -419.820866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.820866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.926924 (E_RNA) where: Base-Base interactions energy: -263.786 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.071 local terms energy: -156.069697 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -499.855736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.855736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.310861 (E_RNA) where: Base-Base interactions energy: -329.750 where: short stacking energy: -141.056 Base-Backbone interact. energy: -2.497 local terms energy: -168.064678 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -471.575399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.575399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.122458 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.779 local terms energy: -149.094458 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -392.567652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.730919 (E_RNA) where: Base-Base interactions energy: -248.041 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.648 local terms energy: -144.041917 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -375.104330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.104330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.186438 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.665 local terms energy: -130.817163 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -352.106367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.106367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.275241 (E_RNA) where: Base-Base interactions energy: -210.295 where: short stacking energy: -99.434 Base-Backbone interact. energy: -1.774 local terms energy: -140.206984 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -301.765385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.765385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.874928 (E_RNA) where: Base-Base interactions energy: -188.518 where: short stacking energy: -94.084 Base-Backbone interact. energy: 0.850 local terms energy: -114.206955 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -572.474044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612871 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -177.723 Base-Backbone interact. energy: -1.571 local terms energy: -173.092215 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -567.577855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628855 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -182.884 Base-Backbone interact. energy: -0.238 local terms energy: -170.430505 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -553.860089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237555 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.674 local terms energy: -182.804601 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -523.308909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.308909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413283 (E_RNA) where: Base-Base interactions energy: -366.339 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.322 local terms energy: -156.752133 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -391.272855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.272855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.438990 (E_RNA) where: Base-Base interactions energy: -254.354 where: short stacking energy: -133.372 Base-Backbone interact. energy: -1.220 local terms energy: -135.865323 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -441.779752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.779752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.008991 (E_RNA) where: Base-Base interactions energy: -301.121 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.670 local terms energy: -140.217882 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -457.357815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.357815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.787519 (E_RNA) where: Base-Base interactions energy: -312.413 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.675 local terms energy: -145.699859 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -348.866114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.866114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.891075 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -94.240 Base-Backbone interact. energy: -0.362 local terms energy: -120.450738 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -346.113769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.113769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.153159 (E_RNA) where: Base-Base interactions energy: -230.863 where: short stacking energy: -127.163 Base-Backbone interact. energy: 1.008 local terms energy: -116.297718 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -329.161052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.161052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.333371 (E_RNA) where: Base-Base interactions energy: -208.846 where: short stacking energy: -96.603 Base-Backbone interact. energy: -0.789 local terms energy: -119.698737 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -592.109047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.109047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347306 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -185.112 Base-Backbone interact. energy: -0.966 local terms energy: -185.233044 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -571.247446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351596 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -180.921 Base-Backbone interact. energy: -0.484 local terms energy: -167.351426 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -562.304298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.304298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536252 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.587 local terms energy: -169.985687 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -556.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183646 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -175.886 Base-Backbone interact. energy: -0.115 local terms energy: -175.649195 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -470.537750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.537750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.334762 (E_RNA) where: Base-Base interactions energy: -305.357 where: short stacking energy: -131.811 Base-Backbone interact. energy: -1.622 local terms energy: -164.355990 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -398.768674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.768674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.955082 (E_RNA) where: Base-Base interactions energy: -264.942 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.928 local terms energy: -134.085193 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -25.918 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: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -452.983605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.983605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.137242 (E_RNA) where: Base-Base interactions energy: -310.520 where: short stacking energy: -128.325 Base-Backbone interact. energy: -1.034 local terms energy: -141.583594 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -399.091873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.091873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.129210 (E_RNA) where: Base-Base interactions energy: -266.320 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.570 local terms energy: -132.239723 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -335.222068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.222068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.491889 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -116.164 Base-Backbone interact. energy: 4.150 local terms energy: -115.671367 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -320.754239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.754239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.031100 (E_RNA) where: Base-Base interactions energy: -191.244 where: short stacking energy: -97.937 Base-Backbone interact. energy: -0.126 local terms energy: -129.660941 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -581.461041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871442 (E_RNA) where: Base-Base interactions energy: -399.708 where: short stacking energy: -190.042 Base-Backbone interact. energy: -0.136 local terms energy: -182.027666 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -565.436871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.436871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.442569 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -182.689 Base-Backbone interact. energy: 0.638 local terms energy: -179.474542 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -560.212250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501149 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.547 local terms energy: -166.382446 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -553.708416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.978809 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -150.616 Base-Backbone interact. energy: -1.492 local terms energy: -167.040977 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -474.238935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.238935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.242736 (E_RNA) where: Base-Base interactions energy: -314.891 where: short stacking energy: -159.611 Base-Backbone interact. energy: 0.741 local terms energy: -160.093353 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -467.854302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.946270 (E_RNA) where: Base-Base interactions energy: -320.219 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.658 local terms energy: -147.068443 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -383.032604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.362047 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -138.164 Base-Backbone interact. energy: 0.477 local terms energy: -131.453555 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -377.283414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.283414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.904093 (E_RNA) where: Base-Base interactions energy: -247.875 where: short stacking energy: -106.344 Base-Backbone interact. energy: -2.511 local terms energy: -127.517804 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -363.052872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.052872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.097069 (E_RNA) where: Base-Base interactions energy: -227.946 where: short stacking energy: -113.056 Base-Backbone interact. energy: 0.942 local terms energy: -136.092483 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -313.570800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.570800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.191937 (E_RNA) where: Base-Base interactions energy: -203.650 where: short stacking energy: -92.033 Base-Backbone interact. energy: -1.337 local terms energy: -109.205353 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -582.057151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162478 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -186.928 Base-Backbone interact. energy: -2.714 local terms energy: -172.141479 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -574.291188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.397204 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.438 local terms energy: -181.329290 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -560.636873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.636873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.645117 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.235 local terms energy: -170.081072 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -545.634884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.634884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.695565 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.671 local terms energy: -160.780650 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -478.169451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.169451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.250301 (E_RNA) where: Base-Base interactions energy: -329.050 where: short stacking energy: -140.328 Base-Backbone interact. energy: -1.171 local terms energy: -148.029261 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -470.098832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.098832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.295266 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -132.277 Base-Backbone interact. energy: 0.055 local terms energy: -147.088329 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -396.069127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.069127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.085820 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -121.676 Base-Backbone interact. energy: -1.310 local terms energy: -135.325267 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -353.118358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.118358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.783625 (E_RNA) where: Base-Base interactions energy: -227.734 where: short stacking energy: -112.528 Base-Backbone interact. energy: 0.403 local terms energy: -126.453054 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -336.015185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.541482 (E_RNA) where: Base-Base interactions energy: -227.915 where: short stacking energy: -106.677 Base-Backbone interact. energy: -2.092 local terms energy: -106.533851 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -308.955723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.955723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.640305 (E_RNA) where: Base-Base interactions energy: -178.519 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.299 local terms energy: -130.821625 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -583.189932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247982 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -172.380 Base-Backbone interact. energy: -1.244 local terms energy: -175.635268 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -570.819232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.913888 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -177.475 Base-Backbone interact. energy: -0.772 local terms energy: -182.277476 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -574.515042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743902 (E_RNA) where: Base-Base interactions energy: -398.473 where: short stacking energy: -177.327 Base-Backbone interact. energy: -0.243 local terms energy: -176.028014 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -570.844365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187822 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.286 local terms energy: -175.229523 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -472.397109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.397109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.614710 (E_RNA) where: Base-Base interactions energy: -309.260 where: short stacking energy: -138.709 Base-Backbone interact. energy: 0.697 local terms energy: -164.051609 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -464.215204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.215204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496949 (E_RNA) where: Base-Base interactions energy: -331.941 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.120 local terms energy: -132.436359 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -387.627384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.627384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.121733 (E_RNA) where: Base-Base interactions energy: -271.265 where: short stacking energy: -124.725 Base-Backbone interact. energy: -1.076 local terms energy: -115.781204 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -376.847055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.847055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.316829 (E_RNA) where: Base-Base interactions energy: -254.198 where: short stacking energy: -114.403 Base-Backbone interact. energy: 0.584 local terms energy: -123.703389 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -344.055719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.055719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.319980 (E_RNA) where: Base-Base interactions energy: -229.042 where: short stacking energy: -103.115 Base-Backbone interact. energy: 0.467 local terms energy: -115.745254 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -309.953911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.953911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.250300 (E_RNA) where: Base-Base interactions energy: -196.564 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.273 local terms energy: -113.413719 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -592.982922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062248 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -184.746 Base-Backbone interact. energy: 0.082 local terms energy: -182.267010 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -578.628171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187579 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -178.296 Base-Backbone interact. energy: -0.905 local terms energy: -169.305435 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -584.503161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.503161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757282 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.025 local terms energy: -178.861046 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -561.589757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806550 (E_RNA) where: Base-Base interactions energy: -390.201 where: short stacking energy: -172.942 Base-Backbone interact. energy: -1.281 local terms energy: -170.324192 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -487.031418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.031418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.151136 (E_RNA) where: Base-Base interactions energy: -327.547 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.778 local terms energy: -158.825735 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -451.543281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.543281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.968768 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.180 local terms energy: -152.648794 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -398.819035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.819035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.913430 (E_RNA) where: Base-Base interactions energy: -258.523 where: short stacking energy: -117.921 Base-Backbone interact. energy: -1.139 local terms energy: -139.251704 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -352.180048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.180048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.639091 (E_RNA) where: Base-Base interactions energy: -214.433 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.214 local terms energy: -137.992095 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -369.167995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.167995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.358822 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -113.308 Base-Backbone interact. energy: -1.373 local terms energy: -117.266886 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -314.316015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.316015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.447805 (E_RNA) where: Base-Base interactions energy: -207.907 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.313 local terms energy: -106.227007 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -581.003765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355016 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -179.301 Base-Backbone interact. energy: -1.209 local terms energy: -181.552409 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -581.790600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265068 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.293 local terms energy: -179.573541 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -559.894479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250403 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -178.897 Base-Backbone interact. energy: -0.647 local terms energy: -177.070801 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -569.745298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.058067 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.750 local terms energy: -171.603686 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -470.118647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.118647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.389975 (E_RNA) where: Base-Base interactions energy: -311.087 where: short stacking energy: -146.839 Base-Backbone interact. energy: 0.936 local terms energy: -160.239481 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -470.299153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.299153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.323895 (E_RNA) where: Base-Base interactions energy: -323.864 where: short stacking energy: -142.735 Base-Backbone interact. energy: -1.719 local terms energy: -144.741075 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -377.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.184347 (E_RNA) where: Base-Base interactions energy: -244.002 where: short stacking energy: -115.813 Base-Backbone interact. energy: -0.643 local terms energy: -133.539523 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -383.174345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.174345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.242541 (E_RNA) where: Base-Base interactions energy: -248.624 where: short stacking energy: -108.984 Base-Backbone interact. energy: 0.529 local terms energy: -135.147091 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -335.815012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.815012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.927475 (E_RNA) where: Base-Base interactions energy: -217.087 where: short stacking energy: -113.724 Base-Backbone interact. energy: -1.470 local terms energy: -117.370001 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -305.508601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.508601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.287472 (E_RNA) where: Base-Base interactions energy: -191.180 where: short stacking energy: -104.239 Base-Backbone interact. energy: 1.615 local terms energy: -116.722464 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -602.429414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829199 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -181.025 Base-Backbone interact. energy: -0.572 local terms energy: -189.447390 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -576.500281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.500281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811900 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -180.361 Base-Backbone interact. energy: 0.876 local terms energy: -174.887247 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -576.670470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.670470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833347 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.936 local terms energy: -173.706268 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -541.047318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.047318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320871 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -170.801 Base-Backbone interact. energy: -1.564 local terms energy: -172.512577 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -497.903996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.903996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222406 (E_RNA) where: Base-Base interactions energy: -331.768 where: short stacking energy: -158.694 Base-Backbone interact. energy: -1.089 local terms energy: -165.364557 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -467.309477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.309477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.467640 (E_RNA) where: Base-Base interactions energy: -320.991 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.147 local terms energy: -146.329535 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -438.403451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.403451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.408113 (E_RNA) where: Base-Base interactions energy: -287.977 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.477 local terms energy: -149.954655 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -333.629624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.629624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.948315 (E_RNA) where: Base-Base interactions energy: -207.516 where: short stacking energy: -107.531 Base-Backbone interact. energy: 0.503 local terms energy: -126.935073 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -320.503748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.503748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.852341 (E_RNA) where: Base-Base interactions energy: -194.476 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.529 local terms energy: -125.847614 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -318.413333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.413333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.655451 (E_RNA) where: Base-Base interactions energy: -180.003 where: short stacking energy: -90.873 Base-Backbone interact. energy: -0.184 local terms energy: -138.468277 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -595.946579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407903 (E_RNA) where: Base-Base interactions energy: -409.746 where: short stacking energy: -181.654 Base-Backbone interact. energy: 0.659 local terms energy: -187.320877 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -569.827838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.939764 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -189.690 Base-Backbone interact. energy: -0.181 local terms energy: -175.796095 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -600.122918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323043 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -185.150 Base-Backbone interact. energy: -0.350 local terms energy: -189.670969 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -551.996880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032043 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -166.193 Base-Backbone interact. energy: -1.046 local terms energy: -167.967310 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -456.041298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.041298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.172617 (E_RNA) where: Base-Base interactions energy: -314.304 where: short stacking energy: -144.371 Base-Backbone interact. energy: -1.681 local terms energy: -140.187360 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -458.281370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.281370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.342789 (E_RNA) where: Base-Base interactions energy: -308.178 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.104 local terms energy: -150.060288 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -428.945612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.945612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.111077 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -129.024 Base-Backbone interact. energy: 1.536 local terms energy: -146.706988 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -331.888509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.888509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.934142 (E_RNA) where: Base-Base interactions energy: -206.535 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.151 local terms energy: -125.248391 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -317.859927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.859927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.932788 (E_RNA) where: Base-Base interactions energy: -200.695 where: short stacking energy: -106.048 Base-Backbone interact. energy: -0.253 local terms energy: -116.984083 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -347.618635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.618635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.682605 (E_RNA) where: Base-Base interactions energy: -236.068 where: short stacking energy: -101.525 Base-Backbone interact. energy: -2.819 local terms energy: -108.795876 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -589.070178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.070178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351564 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -187.671 Base-Backbone interact. energy: -0.869 local terms energy: -182.215292 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -55.056 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -573.662712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.662712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.846804 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -185.423 Base-Backbone interact. energy: -0.961 local terms energy: -175.793524 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -597.531962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551225 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -182.152 Base-Backbone interact. energy: -1.460 local terms energy: -189.211158 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -58.458 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -533.704547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.704547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.918777 (E_RNA) where: Base-Base interactions energy: -367.970 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.695 local terms energy: -165.253618 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -500.820922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.820922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091333 (E_RNA) where: Base-Base interactions energy: -349.743 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.551 local terms energy: -150.797569 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -450.715942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.715942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.303109 (E_RNA) where: Base-Base interactions energy: -305.016 where: short stacking energy: -144.616 Base-Backbone interact. energy: 0.456 local terms energy: -147.742602 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 1.587 (S_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: 24 Temperature: 1.200000 Total energy: -482.938089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.938089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.152556 (E_RNA) where: Base-Base interactions energy: -323.591 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.417 local terms energy: -159.144598 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -321.493365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.493365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.817378 (E_RNA) where: Base-Base interactions energy: -197.001 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.281 local terms energy: -124.535536 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -367.793755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.793755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.124158 (E_RNA) where: Base-Base interactions energy: -237.719 where: short stacking energy: -107.693 Base-Backbone interact. energy: 1.774 local terms energy: -132.179127 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -320.316302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.643207 (E_RNA) where: Base-Base interactions energy: -196.554 where: short stacking energy: -99.484 Base-Backbone interact. energy: 1.376 local terms energy: -125.465163 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -588.824712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924969 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -178.116 Base-Backbone interact. energy: -0.482 local terms energy: -189.587843 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -580.710061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725530 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -186.344 Base-Backbone interact. energy: -0.007 local terms energy: -174.325208 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -589.485464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544720 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -194.389 Base-Backbone interact. energy: -0.009 local terms energy: -183.039741 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -543.672529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.672529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.852479 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.791 local terms energy: -155.251350 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -487.857723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.857723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.068415 (E_RNA) where: Base-Base interactions energy: -322.635 where: short stacking energy: -143.476 Base-Backbone interact. energy: -2.427 local terms energy: -163.006656 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -487.538886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.538886 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -139.341 Base-Backbone interact. energy: -1.814 local terms energy: -143.468265 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -435.864036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.864036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.307875 (E_RNA) where: Base-Base interactions energy: -283.945 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.613 local terms energy: -151.750077 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -385.512962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.512962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582443 (E_RNA) where: Base-Base interactions energy: -246.105 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.389 local terms energy: -139.088405 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -319.811090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.811090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.945709 (E_RNA) where: Base-Base interactions energy: -195.998 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.025 local terms energy: -123.922687 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -315.593805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.593805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.666771 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -89.411 Base-Backbone interact. energy: 0.658 local terms energy: -110.918308 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -596.523732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729165 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -187.006 Base-Backbone interact. energy: -1.072 local terms energy: -178.308517 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -583.303497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392398 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -174.756 Base-Backbone interact. energy: -0.250 local terms energy: -186.516664 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -597.522170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625007 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -189.034 Base-Backbone interact. energy: -0.042 local terms energy: -195.642021 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -548.927771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.927771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.471425 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -177.761 Base-Backbone interact. energy: -0.110 local terms energy: -164.213571 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -517.081309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.081309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.340630 (E_RNA) where: Base-Base interactions energy: -354.485 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.251 local terms energy: -162.604476 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -518.155844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.155844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.652940 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.289 local terms energy: -156.020178 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -453.357359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.357359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.636107 (E_RNA) where: Base-Base interactions energy: -302.104 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.892 local terms energy: -150.640487 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -398.753496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.753496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.863909 (E_RNA) where: Base-Base interactions energy: -270.211 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.083 local terms energy: -128.569828 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -327.544441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.544441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.794378 (E_RNA) where: Base-Base interactions energy: -203.038 where: short stacking energy: -100.974 Base-Backbone interact. energy: 0.003 local terms energy: -124.759632 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -313.376720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.376720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.524598 (E_RNA) where: Base-Base interactions energy: -208.359 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.142 local terms energy: -105.023669 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -600.313048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647161 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.146 local terms energy: -192.393731 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -587.885441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926589 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -196.231 Base-Backbone interact. energy: -1.516 local terms energy: -173.359193 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -565.180971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.180971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450572 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.564 local terms energy: -172.878347 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -562.714605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.714605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401724 (E_RNA) where: Base-Base interactions energy: -390.489 where: short stacking energy: -177.804 Base-Backbone interact. energy: 0.418 local terms energy: -173.330811 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -539.699788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.699788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.724531 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -168.392 Base-Backbone interact. energy: 0.756 local terms energy: -175.246994 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -507.441262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.441262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.812404 (E_RNA) where: Base-Base interactions energy: -350.764 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.733 local terms energy: -156.315859 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -436.044604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.044604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.110851 (E_RNA) where: Base-Base interactions energy: -308.456 where: short stacking energy: -135.673 Base-Backbone interact. energy: 0.464 local terms energy: -128.118394 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -424.082906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.082906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.193211 (E_RNA) where: Base-Base interactions energy: -285.701 where: short stacking energy: -126.890 Base-Backbone interact. energy: -0.497 local terms energy: -137.995639 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -322.155312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.155312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.404096 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.919 local terms energy: -114.372376 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -317.562584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.562584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.953268 (E_RNA) where: Base-Base interactions energy: -203.687 where: short stacking energy: -105.307 Base-Backbone interact. energy: 0.613 local terms energy: -114.879308 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -616.648357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.648357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743722 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.196 local terms energy: -193.293019 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -598.023253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319437 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -194.681 Base-Backbone interact. energy: -0.028 local terms energy: -180.965950 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -563.397683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970853 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.043 local terms energy: -180.871269 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -562.996969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.996969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.115950 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.238 local terms energy: -171.617173 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -520.699103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.699103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.741480 (E_RNA) where: Base-Base interactions energy: -361.527 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.207 local terms energy: -159.007632 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -504.451425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.451425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.453630 (E_RNA) where: Base-Base interactions energy: -343.564 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.092 local terms energy: -160.797269 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -426.069218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.069218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.093012 (E_RNA) where: Base-Base interactions energy: -293.600 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.815 local terms energy: -131.677873 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -430.040153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.040153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.054625 (E_RNA) where: Base-Base interactions energy: -295.421 where: short stacking energy: -136.423 Base-Backbone interact. energy: -1.747 local terms energy: -132.886358 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -327.585678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.585678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.787483 (E_RNA) where: Base-Base interactions energy: -205.334 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.424 local terms energy: -122.028744 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -325.281015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.281015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.497646 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.820 local terms energy: -117.749878 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -611.563169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.563169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623847 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -179.831 Base-Backbone interact. energy: -1.076 local terms energy: -186.092855 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -600.586959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.586959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795841 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -193.514 Base-Backbone interact. energy: -0.585 local terms energy: -174.717163 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -586.272842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.753895 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -183.553 Base-Backbone interact. energy: -0.018 local terms energy: -183.163896 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -544.420916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.420916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.558858 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -154.549 Base-Backbone interact. energy: -1.301 local terms energy: -168.075811 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -568.316866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991551 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -175.384 Base-Backbone interact. energy: -0.817 local terms energy: -178.980786 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -553.178302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.178302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235297 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -185.852 Base-Backbone interact. energy: -0.055 local terms energy: -158.502822 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -404.465252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.465252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.499263 (E_RNA) where: Base-Base interactions energy: -268.756 where: short stacking energy: -132.502 Base-Backbone interact. energy: -1.715 local terms energy: -134.028740 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -428.423476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.423476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.696175 (E_RNA) where: Base-Base interactions energy: -284.596 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.346 local terms energy: -143.754297 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -329.964164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.964164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.071401 (E_RNA) where: Base-Base interactions energy: -206.203 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.142 local terms energy: -123.726298 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -337.931959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.931959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.999565 (E_RNA) where: Base-Base interactions energy: -210.772 where: short stacking energy: -90.400 Base-Backbone interact. energy: -0.191 local terms energy: -127.036078 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -612.766529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.017026 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -185.619 Base-Backbone interact. energy: 0.970 local terms energy: -188.331172 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -592.927949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.927949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247468 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -182.323 Base-Backbone interact. energy: -0.213 local terms energy: -192.457714 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -590.060590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199786 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -188.796 Base-Backbone interact. energy: -0.918 local terms energy: -175.301417 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -543.979962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.207541 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -164.853 Base-Backbone interact. energy: 0.766 local terms energy: -149.311670 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -560.119237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.555650 (E_RNA) where: Base-Base interactions energy: -381.956 where: short stacking energy: -160.967 Base-Backbone interact. energy: -1.793 local terms energy: -176.806913 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -567.406462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560699 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -180.800 Base-Backbone interact. energy: -1.269 local terms energy: -163.491300 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -403.328227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.328227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.442058 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -128.986 Base-Backbone interact. energy: -1.499 local terms energy: -130.754757 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -407.060254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.060254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.084698 (E_RNA) where: Base-Base interactions energy: -262.676 where: short stacking energy: -113.700 Base-Backbone interact. energy: -0.753 local terms energy: -143.655360 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -391.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.539208 (E_RNA) where: Base-Base interactions energy: -258.157 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.186 local terms energy: -133.195845 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -301.651841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.651841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.817812 (E_RNA) where: Base-Base interactions energy: -187.744 where: short stacking energy: -86.364 Base-Backbone interact. energy: 0.994 local terms energy: -115.067747 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -607.869782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093639 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -180.193 Base-Backbone interact. energy: 0.507 local terms energy: -182.975246 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -592.019812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217890 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -187.162 Base-Backbone interact. energy: -0.867 local terms energy: -182.068355 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -589.278743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.278743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322583 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -182.109 Base-Backbone interact. energy: -0.589 local terms energy: -184.447572 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -575.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803283 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -181.756 Base-Backbone interact. energy: -0.116 local terms energy: -178.848664 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -544.037748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.037748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138416 (E_RNA) where: Base-Base interactions energy: -385.305 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.569 local terms energy: -158.265038 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -549.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.580548 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.617 local terms energy: -171.155770 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -419.405283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.405283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.479523 (E_RNA) where: Base-Base interactions energy: -282.874 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.115 local terms energy: -136.490465 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -407.707149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.707149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.736303 (E_RNA) where: Base-Base interactions energy: -258.714 where: short stacking energy: -103.315 Base-Backbone interact. energy: -0.615 local terms energy: -148.406612 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -408.105833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.105833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.003736 (E_RNA) where: Base-Base interactions energy: -281.286 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.373 local terms energy: -127.344536 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -312.998319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.998319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.616417 (E_RNA) where: Base-Base interactions energy: -192.527 where: short stacking energy: -99.060 Base-Backbone interact. energy: -0.475 local terms energy: -125.614111 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -615.051716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.051716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.093595 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -186.128 Base-Backbone interact. energy: -0.040 local terms energy: -180.533978 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -585.714721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.768666 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -179.755 Base-Backbone interact. energy: 0.454 local terms energy: -174.597292 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -604.512865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.512865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512865 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -192.242 Base-Backbone interact. energy: 0.877 local terms energy: -185.785871 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -590.502755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514118 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -191.211 Base-Backbone interact. energy: -0.198 local terms energy: -182.828717 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -574.644377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.644377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951216 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -185.336 Base-Backbone interact. energy: -1.006 local terms energy: -159.859671 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -555.322475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390625 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.637 local terms energy: -172.488685 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -437.992793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.992793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.125483 (E_RNA) where: Base-Base interactions energy: -297.846 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.220 local terms energy: -140.060284 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -394.768761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.768761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.868896 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.984 local terms energy: -134.906576 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -417.563863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.563863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.257812 (E_RNA) where: Base-Base interactions energy: -277.849 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.065 local terms energy: -140.343298 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -313.440009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.440009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.493836 (E_RNA) where: Base-Base interactions energy: -191.475 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.188 local terms energy: -121.830710 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -605.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180407 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -184.497 Base-Backbone interact. energy: -0.670 local terms energy: -182.004700 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -55.960 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -603.317272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.317272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352781 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -191.068 Base-Backbone interact. energy: -0.132 local terms energy: -174.427036 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -583.886522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.156535 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -176.015 Base-Backbone interact. energy: -1.058 local terms energy: -173.343867 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -600.019182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.019182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126248 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -183.876 Base-Backbone interact. energy: -0.707 local terms energy: -168.985249 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -580.245521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350502 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -193.406 Base-Backbone interact. energy: -1.059 local terms energy: -173.631803 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -544.068521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290560 (E_RNA) where: Base-Base interactions energy: -369.625 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.982 local terms energy: -173.683621 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -428.259923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.259923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.337786 (E_RNA) where: Base-Base interactions energy: -274.301 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.178 local terms energy: -153.859315 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -385.223118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.415002 (E_RNA) where: Base-Base interactions energy: -270.891 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.765 local terms energy: -113.759127 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -391.266698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.266698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.621999 (E_RNA) where: Base-Base interactions energy: -269.543 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.336 local terms energy: -121.743451 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -307.005626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.005626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.190793 (E_RNA) where: Base-Base interactions energy: -197.604 where: short stacking energy: -85.210 Base-Backbone interact. energy: -0.552 local terms energy: -109.034791 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -612.435686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.435686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.815102 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -186.359 Base-Backbone interact. energy: -0.251 local terms energy: -181.551117 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -613.037833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.037833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197941 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -195.278 Base-Backbone interact. energy: -0.142 local terms energy: -183.079432 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -613.518483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.518483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.759820 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -186.100 Base-Backbone interact. energy: -0.292 local terms energy: -173.448659 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -578.759143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049769 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -168.531 Base-Backbone interact. energy: 0.303 local terms energy: -169.020833 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -564.752800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.752800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987991 (E_RNA) where: Base-Base interactions energy: -383.090 where: short stacking energy: -182.477 Base-Backbone interact. energy: -0.099 local terms energy: -181.799034 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -535.183466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.515186 (E_RNA) where: Base-Base interactions energy: -367.787 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.134 local terms energy: -167.594550 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -434.061387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.061387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.061971 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.200 local terms energy: -135.737282 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -375.024731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.024731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.222270 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -128.527 Base-Backbone interact. energy: -0.352 local terms energy: -146.539378 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -369.672592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.672592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.695506 (E_RNA) where: Base-Base interactions energy: -246.016 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.008 local terms energy: -123.671708 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -294.701339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.701339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.898088 (E_RNA) where: Base-Base interactions energy: -187.028 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.791 local terms energy: -107.078983 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -610.751367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.760565 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.223 local terms energy: -185.505139 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -615.950252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.950252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.250422 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -191.450 Base-Backbone interact. energy: -0.191 local terms energy: -184.248969 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -590.042103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494986 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -187.698 Base-Backbone interact. energy: 1.510 local terms energy: -179.440221 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -586.685883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759749 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -184.788 Base-Backbone interact. energy: -0.424 local terms energy: -178.545733 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -568.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666419 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -188.911 Base-Backbone interact. energy: -0.653 local terms energy: -172.578438 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -530.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886312 (E_RNA) where: Base-Base interactions energy: -360.922 where: short stacking energy: -171.476 Base-Backbone interact. energy: 0.270 local terms energy: -170.234346 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -450.749496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.749496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.824931 (E_RNA) where: Base-Base interactions energy: -304.248 where: short stacking energy: -151.691 Base-Backbone interact. energy: 1.100 local terms energy: -147.677499 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -399.783710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.783710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050505 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -123.942 Base-Backbone interact. energy: 0.608 local terms energy: -134.062157 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -328.036691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.083150 (E_RNA) where: Base-Base interactions energy: -192.663 where: short stacking energy: -105.033 Base-Backbone interact. energy: -1.994 local terms energy: -133.425777 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -299.087050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.087050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.252136 (E_RNA) where: Base-Base interactions energy: -184.370 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.150 local terms energy: -114.731968 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -635.151242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.151242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.204228 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -196.989 Base-Backbone interact. energy: -0.285 local terms energy: -189.814725 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -593.286438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393537 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -187.110 Base-Backbone interact. energy: -0.795 local terms energy: -182.052493 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -589.624576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137347 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -187.726 Base-Backbone interact. energy: -0.121 local terms energy: -182.447244 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -597.301792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363393 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -187.443 Base-Backbone interact. energy: 0.235 local terms energy: -172.566201 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -556.251726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.251726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807113 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.739 local terms energy: -171.126815 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -538.426488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.426488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463107 (E_RNA) where: Base-Base interactions energy: -379.050 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.097 local terms energy: -159.315798 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -450.919794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.919794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.055782 (E_RNA) where: Base-Base interactions energy: -308.060 where: short stacking energy: -139.889 Base-Backbone interact. energy: -0.386 local terms energy: -142.610273 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -411.009422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.009422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.739082 (E_RNA) where: Base-Base interactions energy: -270.577 where: short stacking energy: -128.212 Base-Backbone interact. energy: -1.187 local terms energy: -139.975049 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.730 (S_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: 36 Temperature: 1.300000 Total energy: -335.053895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.053895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.213253 (E_RNA) where: Base-Base interactions energy: -213.228 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.964 local terms energy: -121.021606 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -400.932412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.624999 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -128.107 Base-Backbone interact. energy: -1.525 local terms energy: -131.387075 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -634.318094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.318094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.393630 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -201.636 Base-Backbone interact. energy: -0.149 local terms energy: -191.995385 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -590.353208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.353208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512706 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -182.951 Base-Backbone interact. energy: -0.115 local terms energy: -161.149704 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -589.750713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.750713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812981 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -183.915 Base-Backbone interact. energy: -0.008 local terms energy: -187.293252 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -576.954176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201516 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -181.077 Base-Backbone interact. energy: -1.151 local terms energy: -171.040187 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -542.804418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.804418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367083 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.479 local terms energy: -166.043660 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -547.437273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.437273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516970 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.959 local terms energy: -167.163104 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -434.713921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.713921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.991909 (E_RNA) where: Base-Base interactions energy: -287.549 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.611 local terms energy: -146.831296 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -412.914115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.914115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.993466 (E_RNA) where: Base-Base interactions energy: -284.068 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.256 local terms energy: -128.669100 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -323.368164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.368164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.452592 (E_RNA) where: Base-Base interactions energy: -201.650 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.440 local terms energy: -121.363107 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -387.453603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.453603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.962124 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.258 local terms energy: -121.592811 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -635.657190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.657190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.676627 (E_RNA) where: Base-Base interactions energy: -449.812 where: short stacking energy: -199.822 Base-Backbone interact. energy: -0.949 local terms energy: -184.915209 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -580.937189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.937189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309493 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -177.349 Base-Backbone interact. energy: -1.210 local terms energy: -169.388773 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -592.358689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466308 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -179.615 Base-Backbone interact. energy: -0.128 local terms energy: -174.620309 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -568.005468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.005468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067336 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -182.707 Base-Backbone interact. energy: -0.416 local terms energy: -184.511994 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -552.086300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644302 (E_RNA) where: Base-Base interactions energy: -377.255 where: short stacking energy: -172.420 Base-Backbone interact. energy: -1.399 local terms energy: -173.989733 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -519.678228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346046 (E_RNA) where: Base-Base interactions energy: -369.355 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.407 local terms energy: -150.584741 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -431.679255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.679255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.158420 (E_RNA) where: Base-Base interactions energy: -289.125 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.470 local terms energy: -142.563014 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -421.569296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.569296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.578639 (E_RNA) where: Base-Base interactions energy: -269.708 where: short stacking energy: -123.217 Base-Backbone interact. energy: 2.190 local terms energy: -154.059945 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -401.751851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.751851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.837142 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -125.060 Base-Backbone interact. energy: 0.543 local terms energy: -131.246774 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -329.827871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.827871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.052376 (E_RNA) where: Base-Base interactions energy: -203.785 where: short stacking energy: -107.198 Base-Backbone interact. energy: -1.071 local terms energy: -125.196564 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -627.306501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.306501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.528087 (E_RNA) where: Base-Base interactions energy: -444.014 where: short stacking energy: -191.752 Base-Backbone interact. energy: -0.278 local terms energy: -183.236681 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -596.566824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632164 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -184.530 Base-Backbone interact. energy: -0.154 local terms energy: -176.713373 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -576.301099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336026 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -181.971 Base-Backbone interact. energy: 0.707 local terms energy: -175.070904 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -543.229984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.229984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569072 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.170 local terms energy: -169.679251 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -553.394987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.394987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.650916 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.440 local terms energy: -166.249118 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -526.923504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.923504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.290806 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.204 local terms energy: -161.956608 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -419.654191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.654191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.812173 (E_RNA) where: Base-Base interactions energy: -271.713 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.787 local terms energy: -147.311818 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -431.608565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.608565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.671328 (E_RNA) where: Base-Base interactions energy: -300.949 where: short stacking energy: -122.039 Base-Backbone interact. energy: 0.092 local terms energy: -130.813858 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -397.429855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.429855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.823458 (E_RNA) where: Base-Base interactions energy: -250.026 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.455 local terms energy: -147.342822 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -365.051008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.051008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.294262 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.281 local terms energy: -128.691403 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -624.058937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.058937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.362477 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -198.108 Base-Backbone interact. energy: -0.980 local terms energy: -186.981513 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -589.466284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.466284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596718 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.919 local terms energy: -179.368692 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -576.730057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829557 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -179.634 Base-Backbone interact. energy: -0.624 local terms energy: -187.164091 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -556.072614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.274248 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -174.229 Base-Backbone interact. energy: -1.518 local terms energy: -163.989506 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -578.705784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997582 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -188.264 Base-Backbone interact. energy: -0.007 local terms energy: -176.181856 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -507.153564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.153564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.313114 (E_RNA) where: Base-Base interactions energy: -335.457 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.393 local terms energy: -171.463175 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -408.751981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.751981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.820240 (E_RNA) where: Base-Base interactions energy: -264.869 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.809 local terms energy: -143.141964 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -417.024775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.024775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.238962 (E_RNA) where: Base-Base interactions energy: -290.740 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.772 local terms energy: -125.727008 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -363.670459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.670459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.748516 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -98.069 Base-Backbone interact. energy: 1.671 local terms energy: -137.975791 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -395.643830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.643830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.692584 (E_RNA) where: Base-Base interactions energy: -263.273 where: short stacking energy: -136.778 Base-Backbone interact. energy: -1.983 local terms energy: -130.436626 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -630.418590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.418590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.473197 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -193.829 Base-Backbone interact. energy: -0.312 local terms energy: -176.784588 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -590.309074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383422 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -178.189 Base-Backbone interact. energy: -0.440 local terms energy: -164.958757 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -575.859111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115561 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.158 local terms energy: -181.655433 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -584.222521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.222521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.357350 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -190.185 Base-Backbone interact. energy: -1.124 local terms energy: -172.034250 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -550.627900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.627900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673023 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -168.393 Base-Backbone interact. energy: 0.087 local terms energy: -171.167240 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -474.364427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.364427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.488637 (E_RNA) where: Base-Base interactions energy: -324.819 where: short stacking energy: -140.799 Base-Backbone interact. energy: -1.085 local terms energy: -148.585029 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -411.991263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.991263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.168751 (E_RNA) where: Base-Base interactions energy: -275.259 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.064 local terms energy: -136.845106 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -438.839109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.839109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.563537 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.943 local terms energy: -137.525818 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -353.401096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.401096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.484974 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -100.820 Base-Backbone interact. energy: -0.707 local terms energy: -109.122535 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -380.007990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.007990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.199850 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.261 local terms energy: -125.473306 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -631.411333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.411333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.532035 (E_RNA) where: Base-Base interactions energy: -449.199 where: short stacking energy: -198.948 Base-Backbone interact. energy: -0.692 local terms energy: -181.641591 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -589.485137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637989 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -185.960 Base-Backbone interact. energy: -0.156 local terms energy: -176.634873 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -591.038846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.038846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.252203 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -192.051 Base-Backbone interact. energy: -0.488 local terms energy: -178.690063 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -569.383269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438814 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -175.955 Base-Backbone interact. energy: -0.794 local terms energy: -173.612522 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -557.815552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091343 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -175.992 Base-Backbone interact. energy: -0.417 local terms energy: -170.488067 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -485.262166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.262166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.336072 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.238 local terms energy: -156.693682 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -473.962307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.962307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.105426 (E_RNA) where: Base-Base interactions energy: -319.086 where: short stacking energy: -148.169 Base-Backbone interact. energy: -2.086 local terms energy: -152.933538 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -418.260109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.260109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.326536 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -138.154 Base-Backbone interact. energy: -1.125 local terms energy: -142.586061 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -361.180344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.180344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.522919 (E_RNA) where: Base-Base interactions energy: -235.520 where: short stacking energy: -110.654 Base-Backbone interact. energy: 2.557 local terms energy: -128.560586 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -325.794988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.794988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.174702 (E_RNA) where: Base-Base interactions energy: -207.263 where: short stacking energy: -98.116 Base-Backbone interact. energy: -1.449 local terms energy: -117.462975 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -628.753564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.753564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.213937 (E_RNA) where: Base-Base interactions energy: -444.045 where: short stacking energy: -201.002 Base-Backbone interact. energy: -0.108 local terms energy: -185.060825 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -605.839353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.839353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201819 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -188.966 Base-Backbone interact. energy: -0.165 local terms energy: -190.360193 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -584.089864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413015 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -176.435 Base-Backbone interact. energy: -0.166 local terms energy: -177.552228 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -591.814525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012195 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -188.697 Base-Backbone interact. energy: -0.666 local terms energy: -168.618533 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -569.703831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836787 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.026 local terms energy: -182.762249 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -464.710929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.710929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.141084 (E_RNA) where: Base-Base interactions energy: -303.150 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.548 local terms energy: -161.442737 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -454.297684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.297684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.447016 (E_RNA) where: Base-Base interactions energy: -309.670 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.262 local terms energy: -144.514993 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -402.094336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.094336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.118886 (E_RNA) where: Base-Base interactions energy: -272.784 where: short stacking energy: -113.147 Base-Backbone interact. energy: -0.867 local terms energy: -128.468516 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -381.870375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.870375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932896 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -115.496 Base-Backbone interact. energy: 1.142 local terms energy: -136.095134 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -350.956808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.956808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.118948 (E_RNA) where: Base-Base interactions energy: -221.819 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.302 local terms energy: -128.997618 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -616.226916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.226916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.260523 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -196.874 Base-Backbone interact. energy: -0.168 local terms energy: -185.714092 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -627.788634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.788634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.838306 (E_RNA) where: Base-Base interactions energy: -447.561 where: short stacking energy: -191.049 Base-Backbone interact. energy: -1.823 local terms energy: -178.454619 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -606.389200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.557251 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -187.551 Base-Backbone interact. energy: -1.372 local terms energy: -186.445483 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -562.617431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.617431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.634448 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.083 local terms energy: -166.667632 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -563.881421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.881421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068453 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -179.975 Base-Backbone interact. energy: -0.593 local terms energy: -177.221538 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -461.969069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.969069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.012144 (E_RNA) where: Base-Base interactions energy: -315.022 where: short stacking energy: -151.880 Base-Backbone interact. energy: 0.899 local terms energy: -147.888749 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -413.764296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.764296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.801305 (E_RNA) where: Base-Base interactions energy: -273.050 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.639 local terms energy: -140.112252 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -439.441964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.441964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.759810 (E_RNA) where: Base-Base interactions energy: -300.880 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.872 local terms energy: -138.007766 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -365.926864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.926864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.144949 (E_RNA) where: Base-Base interactions energy: -237.237 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.335 local terms energy: -128.573361 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -334.867245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.867245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.269988 (E_RNA) where: Base-Base interactions energy: -219.785 where: short stacking energy: -101.226 Base-Backbone interact. energy: 0.046 local terms energy: -115.530620 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -615.024965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.024965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.290994 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -189.647 Base-Backbone interact. energy: -0.853 local terms energy: -187.166065 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -615.780752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.780752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.987030 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -184.475 Base-Backbone interact. energy: -1.827 local terms energy: -170.236132 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -628.529594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.529594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.560280 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -201.769 Base-Backbone interact. energy: -0.348 local terms energy: -184.322349 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -577.881234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906255 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.990 local terms energy: -172.977961 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -562.182150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.182150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233926 (E_RNA) where: Base-Base interactions energy: -392.385 where: short stacking energy: -177.537 Base-Backbone interact. energy: 0.069 local terms energy: -169.917987 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -441.871695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.871695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.906325 (E_RNA) where: Base-Base interactions energy: -290.886 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.290 local terms energy: -150.730777 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -447.863890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.863890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.895831 (E_RNA) where: Base-Base interactions energy: -314.013 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.968 local terms energy: -132.915111 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -452.536529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.536529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.955658 (E_RNA) where: Base-Base interactions energy: -319.862 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.040 local terms energy: -133.053377 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -321.331696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.331696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.427946 (E_RNA) where: Base-Base interactions energy: -214.129 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.372 local terms energy: -106.927163 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -318.083094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.083094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.157221 (E_RNA) where: Base-Base interactions energy: -193.680 where: short stacking energy: -95.257 Base-Backbone interact. energy: -0.394 local terms energy: -124.083511 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -615.972736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.972736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.167593 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -194.595 Base-Backbone interact. energy: -0.768 local terms energy: -187.318122 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -628.010251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.010251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.071808 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -188.825 Base-Backbone interact. energy: -0.033 local terms energy: -189.398540 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -615.211383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.211383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.408478 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -191.234 Base-Backbone interact. energy: -0.311 local terms energy: -179.621917 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -559.618335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.618335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885750 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -167.928 Base-Backbone interact. energy: -1.200 local terms energy: -173.461451 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -580.474129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769238 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -192.319 Base-Backbone interact. energy: -1.256 local terms energy: -173.863095 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -434.950536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.950536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.132515 (E_RNA) where: Base-Base interactions energy: -293.184 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.206 local terms energy: -141.742503 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -458.662451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.662451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.835158 (E_RNA) where: Base-Base interactions energy: -311.598 where: short stacking energy: -127.754 Base-Backbone interact. energy: -0.332 local terms energy: -146.904771 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -410.924174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.924174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.328646 (E_RNA) where: Base-Base interactions energy: -269.917 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.979 local terms energy: -140.432424 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -315.542649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.542649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.600460 (E_RNA) where: Base-Base interactions energy: -197.465 where: short stacking energy: -106.745 Base-Backbone interact. energy: -0.033 local terms energy: -118.102211 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -318.844107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.844107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.906487 (E_RNA) where: Base-Base interactions energy: -184.632 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.133 local terms energy: -134.141463 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -604.858896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.858896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965981 (E_RNA) where: Base-Base interactions energy: -410.805 where: short stacking energy: -196.955 Base-Backbone interact. energy: -0.346 local terms energy: -193.815380 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -612.226460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.226460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.373972 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -191.500 Base-Backbone interact. energy: -0.799 local terms energy: -185.578054 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -616.120055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.120055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.395511 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -193.028 Base-Backbone interact. energy: -0.638 local terms energy: -182.036997 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -576.617850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823224 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -182.142 Base-Backbone interact. energy: -0.001 local terms energy: -170.076639 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -564.029808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790335 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.020 local terms energy: -177.531685 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -457.043830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.043830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.472335 (E_RNA) where: Base-Base interactions energy: -307.849 where: short stacking energy: -144.540 Base-Backbone interact. energy: -0.931 local terms energy: -148.692234 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -403.278744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.278744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.309539 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -114.354 Base-Backbone interact. energy: -0.266 local terms energy: -137.078667 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -407.889053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.889053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.950822 (E_RNA) where: Base-Base interactions energy: -270.338 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.470 local terms energy: -137.142666 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -320.291151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.291151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.486677 (E_RNA) where: Base-Base interactions energy: -207.447 where: short stacking energy: -113.291 Base-Backbone interact. energy: 1.127 local terms energy: -114.166729 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -320.747478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.872393 (E_RNA) where: Base-Base interactions energy: -198.073 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.170 local terms energy: -122.630290 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -611.261904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.261904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.364664 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -196.708 Base-Backbone interact. energy: 0.001 local terms energy: -188.627405 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -606.208372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476554 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -185.113 Base-Backbone interact. energy: -1.057 local terms energy: -192.405494 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -599.644835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874831 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -194.195 Base-Backbone interact. energy: 0.267 local terms energy: -185.713120 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -601.762223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.947142 (E_RNA) where: Base-Base interactions energy: -430.632 where: short stacking energy: -186.848 Base-Backbone interact. energy: -0.021 local terms energy: -171.293646 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -560.393171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.724246 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -170.271 Base-Backbone interact. energy: -1.133 local terms energy: -161.406772 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -455.455156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.455156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.664311 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -122.124 Base-Backbone interact. energy: -1.060 local terms energy: -151.078569 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -425.072209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.072209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.095813 (E_RNA) where: Base-Base interactions energy: -287.333 where: short stacking energy: -124.001 Base-Backbone interact. energy: -0.446 local terms energy: -137.316284 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -413.124272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.269151 (E_RNA) where: Base-Base interactions energy: -274.665 where: short stacking energy: -123.648 Base-Backbone interact. energy: -0.425 local terms energy: -138.179025 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -339.398629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.398629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.470693 (E_RNA) where: Base-Base interactions energy: -207.817 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.020 local terms energy: -131.633383 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -313.796083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.796083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.152509 (E_RNA) where: Base-Base interactions energy: -209.475 where: short stacking energy: -87.569 Base-Backbone interact. energy: 1.268 local terms energy: -105.946495 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -612.068191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.068191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.078703 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -186.612 Base-Backbone interact. energy: -0.614 local terms energy: -193.236020 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -618.547602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.547602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.677604 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -197.594 Base-Backbone interact. energy: -0.653 local terms energy: -182.447938 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -593.391493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.391493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534637 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -191.354 Base-Backbone interact. energy: -0.236 local terms energy: -184.706935 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -604.631118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.781652 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -184.807 Base-Backbone interact. energy: -0.571 local terms energy: -182.767509 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -552.550207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.550207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713974 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.054 local terms energy: -174.531882 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -439.455522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.455522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642811 (E_RNA) where: Base-Base interactions energy: -300.063 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.430 local terms energy: -139.150362 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -446.720171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.720171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.427069 (E_RNA) where: Base-Base interactions energy: -296.254 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.390 local terms energy: -150.782847 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -416.871629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.871629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.306012 (E_RNA) where: Base-Base interactions energy: -273.400 where: short stacking energy: -136.318 Base-Backbone interact. energy: -0.422 local terms energy: -143.483917 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -316.312310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.312310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.530004 (E_RNA) where: Base-Base interactions energy: -202.463 where: short stacking energy: -116.492 Base-Backbone interact. energy: -0.761 local terms energy: -113.306087 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -305.768004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.768004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.845506 (E_RNA) where: Base-Base interactions energy: -185.138 where: short stacking energy: -93.208 Base-Backbone interact. energy: -0.933 local terms energy: -119.774364 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -608.431449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.431449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.483739 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -185.662 Base-Backbone interact. energy: -0.332 local terms energy: -186.668428 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -602.953777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.953777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.988594 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -190.354 Base-Backbone interact. energy: -2.011 local terms energy: -178.155570 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -613.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.569365 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -196.721 Base-Backbone interact. energy: -0.738 local terms energy: -176.596083 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -576.206251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309865 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -179.855 Base-Backbone interact. energy: -0.181 local terms energy: -171.683927 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -520.768028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.768028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.285732 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -171.615 Base-Backbone interact. energy: 0.842 local terms energy: -150.651867 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -455.778694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.778694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.906707 (E_RNA) where: Base-Base interactions energy: -318.862 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.313 local terms energy: -136.731452 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -450.709540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.709540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.076271 (E_RNA) where: Base-Base interactions energy: -303.500 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.055 local terms energy: -147.520377 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -413.812780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.812780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.901198 (E_RNA) where: Base-Base interactions energy: -276.848 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.484 local terms energy: -136.569849 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -333.123335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.123335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.235632 (E_RNA) where: Base-Base interactions energy: -214.728 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.336 local terms energy: -118.171209 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -304.915731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.915731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.521086 (E_RNA) where: Base-Base interactions energy: -189.393 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.750 local terms energy: -115.378307 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -630.436548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.436548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.478503 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -192.501 Base-Backbone interact. energy: -1.129 local terms energy: -191.726048 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -601.184550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269090 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -197.437 Base-Backbone interact. energy: 0.660 local terms energy: -179.221213 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -601.646014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.646014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664203 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -195.058 Base-Backbone interact. energy: -0.581 local terms energy: -179.384826 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -569.391253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.391253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478426 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.594 local terms energy: -184.023452 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -546.044946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.044946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395392 (E_RNA) where: Base-Base interactions energy: -378.399 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.420 local terms energy: -167.576246 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -460.546044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.387560 (E_RNA) where: Base-Base interactions energy: -309.408 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.261 local terms energy: -151.719255 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.842 (S_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: 51 Temperature: 1.200000 Total energy: -445.709413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.775831 (E_RNA) where: Base-Base interactions energy: -304.649 where: short stacking energy: -145.193 Base-Backbone interact. energy: -1.139 local terms energy: -139.987991 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -410.138993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.138993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.450142 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.117 local terms energy: -144.085576 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -323.837952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.837952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.897362 (E_RNA) where: Base-Base interactions energy: -199.887 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.295 local terms energy: -123.714906 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -345.866780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.866780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.982196 (E_RNA) where: Base-Base interactions energy: -227.903 where: short stacking energy: -124.569 Base-Backbone interact. energy: -0.211 local terms energy: -118.868023 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -637.138489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.138489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.235952 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -195.906 Base-Backbone interact. energy: -0.148 local terms energy: -191.829926 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -604.133985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.488305 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -181.082 Base-Backbone interact. energy: -1.244 local terms energy: -194.014686 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -621.379182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.379182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.486281 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -186.497 Base-Backbone interact. energy: -0.130 local terms energy: -182.317414 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -584.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.720981 (E_RNA) where: Base-Base interactions energy: -406.110 where: short stacking energy: -189.029 Base-Backbone interact. energy: -1.212 local terms energy: -177.399707 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -525.528635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.601936 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.264 local terms energy: -145.830078 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -460.202570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.489911 (E_RNA) where: Base-Base interactions energy: -313.091 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.780 local terms energy: -146.618988 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -472.439304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.439304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.679292 (E_RNA) where: Base-Base interactions energy: -314.525 where: short stacking energy: -156.029 Base-Backbone interact. energy: 0.635 local terms energy: -158.789004 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -404.683241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.683241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.329460 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.441 local terms energy: -138.410054 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -348.020658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.020658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.343606 (E_RNA) where: Base-Base interactions energy: -223.409 where: short stacking energy: -109.237 Base-Backbone interact. energy: 1.230 local terms energy: -126.165297 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -302.714361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.714361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.019103 (E_RNA) where: Base-Base interactions energy: -192.680 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.301 local terms energy: -110.038569 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -619.497495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.497495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.778477 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -187.915 Base-Backbone interact. energy: -0.905 local terms energy: -187.349358 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -631.469253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.469253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.692175 (E_RNA) where: Base-Base interactions energy: -443.406 where: short stacking energy: -186.650 Base-Backbone interact. energy: -0.091 local terms energy: -188.194668 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -587.442025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480775 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -182.734 Base-Backbone interact. energy: -0.025 local terms energy: -181.701119 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -574.173805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184554 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -175.935 Base-Backbone interact. energy: -1.090 local terms energy: -172.394338 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -544.639811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.639811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.955324 (E_RNA) where: Base-Base interactions energy: -375.485 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.554 local terms energy: -168.915943 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -473.959304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.959304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.375115 (E_RNA) where: Base-Base interactions energy: -316.732 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.810 local terms energy: -156.832778 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -459.315691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.315691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.731447 (E_RNA) where: Base-Base interactions energy: -299.097 where: short stacking energy: -138.380 Base-Backbone interact. energy: -1.099 local terms energy: -159.536050 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -400.689518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.689518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.833578 (E_RNA) where: Base-Base interactions energy: -259.034 where: short stacking energy: -125.186 Base-Backbone interact. energy: -1.487 local terms energy: -140.312560 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -329.001127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.001127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.343438 (E_RNA) where: Base-Base interactions energy: -196.724 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.090 local terms energy: -132.529630 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -298.200889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.200889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.475500 (E_RNA) where: Base-Base interactions energy: -198.676 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.741 local terms energy: -99.058472 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -628.264318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.264318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.271481 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -194.761 Base-Backbone interact. energy: -0.065 local terms energy: -187.641449 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -619.268702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.268702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.305269 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -196.814 Base-Backbone interact. energy: -0.437 local terms energy: -181.826085 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -594.978094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075490 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -188.272 Base-Backbone interact. energy: -0.148 local terms energy: -183.080834 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -586.945957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.945957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091898 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -190.347 Base-Backbone interact. energy: -0.642 local terms energy: -184.430055 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -559.608739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776303 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.223 local terms energy: -170.898824 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -440.608999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.608999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.630752 (E_RNA) where: Base-Base interactions energy: -298.621 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.660 local terms energy: -141.349717 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -455.489190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.489190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.554411 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.714 local terms energy: -147.920446 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -438.007732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.007732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.458491 (E_RNA) where: Base-Base interactions energy: -298.055 where: short stacking energy: -143.448 Base-Backbone interact. energy: 3.116 local terms energy: -143.518916 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -320.102492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.102492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.180738 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -106.969 Base-Backbone interact. energy: -1.211 local terms energy: -124.134107 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -313.036100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.036100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.151779 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -92.287 Base-Backbone interact. energy: 1.625 local terms energy: -123.445471 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -631.583191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.583191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.839038 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -198.151 Base-Backbone interact. energy: -0.008 local terms energy: -185.647899 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -614.306996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.306996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.359300 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -186.301 Base-Backbone interact. energy: -1.062 local terms energy: -178.865848 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -597.037555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.037555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073747 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -186.531 Base-Backbone interact. energy: -0.086 local terms energy: -186.050506 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -559.962872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.962872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.201768 (E_RNA) where: Base-Base interactions energy: -384.725 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.214 local terms energy: -175.262371 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -559.050762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198508 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.982 local terms energy: -163.765372 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -464.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.292145 (E_RNA) where: Base-Base interactions energy: -315.290 where: short stacking energy: -138.953 Base-Backbone interact. energy: 0.017 local terms energy: -150.019134 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -430.482631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.482631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.482631 (E_RNA) where: Base-Base interactions energy: -291.242 where: short stacking energy: -136.902 Base-Backbone interact. energy: 2.900 local terms energy: -142.140819 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -433.671048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.671048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.875091 (E_RNA) where: Base-Base interactions energy: -291.341 where: short stacking energy: -124.901 Base-Backbone interact. energy: -0.206 local terms energy: -142.328711 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -347.821411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.821411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.868929 (E_RNA) where: Base-Base interactions energy: -212.895 where: short stacking energy: -109.785 Base-Backbone interact. energy: -0.533 local terms energy: -134.441768 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -308.013250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.013250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.295807 (E_RNA) where: Base-Base interactions energy: -187.208 where: short stacking energy: -92.188 Base-Backbone interact. energy: -1.462 local terms energy: -119.625022 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -622.437471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.437471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.513274 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -193.117 Base-Backbone interact. energy: -0.517 local terms energy: -189.500826 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -621.839501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.839501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.876862 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -183.974 Base-Backbone interact. energy: 0.296 local terms energy: -191.587787 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -570.444614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809091 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -170.167 Base-Backbone interact. energy: -1.039 local terms energy: -183.265183 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -563.035583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063362 (E_RNA) where: Base-Base interactions energy: -399.423 where: short stacking energy: -178.769 Base-Backbone interact. energy: -0.006 local terms energy: -163.635024 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -559.512791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.512791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.528959 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.497 local terms energy: -177.880764 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -475.081262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.081262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.822933 (E_RNA) where: Base-Base interactions energy: -310.750 where: short stacking energy: -155.929 Base-Backbone interact. energy: 0.002 local terms energy: -165.074141 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -447.628930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.628930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029077 (E_RNA) where: Base-Base interactions energy: -317.172 where: short stacking energy: -138.049 Base-Backbone interact. energy: -1.828 local terms energy: -129.029375 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -393.726668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.726668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.832937 (E_RNA) where: Base-Base interactions energy: -270.461 where: short stacking energy: -119.454 Base-Backbone interact. energy: 1.036 local terms energy: -124.407705 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -304.793022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.793022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.955048 (E_RNA) where: Base-Base interactions energy: -187.581 where: short stacking energy: -96.039 Base-Backbone interact. energy: 2.524 local terms energy: -119.898515 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -323.640675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.640675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.640675 (E_RNA) where: Base-Base interactions energy: -197.041 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.340 local terms energy: -126.259768 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -628.119821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.119821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.347720 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -191.334 Base-Backbone interact. energy: -0.860 local terms energy: -188.608629 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -632.541459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.541459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.589977 (E_RNA) where: Base-Base interactions energy: -447.521 where: short stacking energy: -206.682 Base-Backbone interact. energy: -1.143 local terms energy: -183.925528 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -570.571060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767052 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.342 local terms energy: -169.510987 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -579.082523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226109 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -181.084 Base-Backbone interact. energy: 0.885 local terms energy: -169.034000 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -574.337392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801774 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -182.114 Base-Backbone interact. energy: -0.019 local terms energy: -184.460273 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -467.601963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.601963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.657086 (E_RNA) where: Base-Base interactions energy: -338.349 where: short stacking energy: -152.125 Base-Backbone interact. energy: 1.929 local terms energy: -131.237066 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -471.214209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.214209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.345843 (E_RNA) where: Base-Base interactions energy: -325.692 where: short stacking energy: -149.713 Base-Backbone interact. energy: -1.006 local terms energy: -144.648045 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -420.952152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.952152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.986576 (E_RNA) where: Base-Base interactions energy: -285.582 where: short stacking energy: -126.533 Base-Backbone interact. energy: -0.132 local terms energy: -135.272732 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -339.955178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.955178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.017246 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.596 local terms energy: -119.304936 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -302.817513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.817513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.953889 (E_RNA) where: Base-Base interactions energy: -208.413 where: short stacking energy: -93.947 Base-Backbone interact. energy: 0.904 local terms energy: -95.445183 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -634.042224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.042224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.087529 (E_RNA) where: Base-Base interactions energy: -451.260 where: short stacking energy: -202.534 Base-Backbone interact. energy: -0.873 local terms energy: -181.954792 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -626.304508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.304508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.357335 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -188.222 Base-Backbone interact. energy: -0.139 local terms energy: -189.067677 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -581.305253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336129 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -185.557 Base-Backbone interact. energy: -0.319 local terms energy: -176.758725 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -550.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088559 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.064 local terms energy: -163.173340 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -574.405349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071146 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -177.229 Base-Backbone interact. energy: -0.527 local terms energy: -188.469141 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -500.748487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.748487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957071 (E_RNA) where: Base-Base interactions energy: -331.387 where: short stacking energy: -163.318 Base-Backbone interact. energy: 0.093 local terms energy: -169.663690 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -489.676028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.676028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.682003 (E_RNA) where: Base-Base interactions energy: -330.148 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.134 local terms energy: -159.399904 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -401.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.911856 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.029 local terms energy: -126.460012 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -360.693461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.693461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.823191 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.628 local terms energy: -120.914218 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -319.451627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.451627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.303068 (E_RNA) where: Base-Base interactions energy: -204.849 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.406 local terms energy: -118.048018 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -644.349851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.349851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.401571 (E_RNA) where: Base-Base interactions energy: -450.761 where: short stacking energy: -198.181 Base-Backbone interact. energy: -1.098 local terms energy: -192.542616 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -626.385814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.385814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.426931 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -198.706 Base-Backbone interact. energy: 0.957 local terms energy: -188.900007 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -579.912810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266709 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -185.543 Base-Backbone interact. energy: -0.020 local terms energy: -167.219878 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -588.700212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792788 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -185.142 Base-Backbone interact. energy: 0.152 local terms energy: -181.988450 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -539.641777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804530 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.416 local terms energy: -155.682477 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -489.996691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.996691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.524418 (E_RNA) where: Base-Base interactions energy: -333.491 where: short stacking energy: -143.175 Base-Backbone interact. energy: 1.329 local terms energy: -158.362880 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -448.951984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.951984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.007297 (E_RNA) where: Base-Base interactions energy: -293.221 where: short stacking energy: -133.467 Base-Backbone interact. energy: -2.279 local terms energy: -153.506934 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -386.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.763171 (E_RNA) where: Base-Base interactions energy: -254.407 where: short stacking energy: -121.343 Base-Backbone interact. energy: -0.521 local terms energy: -131.835336 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -365.299177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.299177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.377230 (E_RNA) where: Base-Base interactions energy: -227.624 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.205 local terms energy: -137.548447 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -310.050627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.050627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.362623 (E_RNA) where: Base-Base interactions energy: -189.682 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.471 local terms energy: -120.208803 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -633.024438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.024438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.189961 (E_RNA) where: Base-Base interactions energy: -443.474 where: short stacking energy: -204.389 Base-Backbone interact. energy: -0.668 local terms energy: -189.047917 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -621.701108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.701108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.845549 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -190.222 Base-Backbone interact. energy: -0.146 local terms energy: -189.028823 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -589.093479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.093479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247214 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -181.182 Base-Backbone interact. energy: -1.923 local terms energy: -170.793416 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -566.765055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.765055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999832 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -178.772 Base-Backbone interact. energy: -0.997 local terms energy: -161.401457 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -504.662707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.662707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.694285 (E_RNA) where: Base-Base interactions energy: -333.886 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.951 local terms energy: -169.858147 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -535.683055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.039122 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.655 local terms energy: -167.827591 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -419.517926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.517926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.717102 (E_RNA) where: Base-Base interactions energy: -291.305 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.393 local terms energy: -128.019341 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -420.936204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.936204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.949059 (E_RNA) where: Base-Base interactions energy: -283.164 where: short stacking energy: -120.434 Base-Backbone interact. energy: 0.083 local terms energy: -137.868684 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -371.361700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.361700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.713435 (E_RNA) where: Base-Base interactions energy: -231.257 where: short stacking energy: -111.969 Base-Backbone interact. energy: -1.005 local terms energy: -139.450808 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -308.471028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.471028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.710968 (E_RNA) where: Base-Base interactions energy: -201.081 where: short stacking energy: -96.637 Base-Backbone interact. energy: -0.324 local terms energy: -107.305515 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -636.431974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.431974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.442432 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -201.446 Base-Backbone interact. energy: -0.012 local terms energy: -197.519220 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -612.471076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.471076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.488089 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -186.099 Base-Backbone interact. energy: -1.551 local terms energy: -186.056548 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -614.820106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.820106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.191054 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -198.032 Base-Backbone interact. energy: -0.593 local terms energy: -170.931648 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -542.254360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.290989 (E_RNA) where: Base-Base interactions energy: -375.906 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.494 local terms energy: -165.890767 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -561.684439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762769 (E_RNA) where: Base-Base interactions energy: -391.693 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.254 local terms energy: -169.815296 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -546.555547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775293 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.708 local terms energy: -170.014017 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -406.672270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.672270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.056022 (E_RNA) where: Base-Base interactions energy: -261.991 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.246 local terms energy: -144.818722 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -426.780757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.780757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.030869 (E_RNA) where: Base-Base interactions energy: -282.731 where: short stacking energy: -130.636 Base-Backbone interact. energy: -1.591 local terms energy: -142.709038 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -348.321502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.321502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.596023 (E_RNA) where: Base-Base interactions energy: -221.155 where: short stacking energy: -105.862 Base-Backbone interact. energy: -0.281 local terms energy: -127.159245 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -334.799072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.799072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.030248 (E_RNA) where: Base-Base interactions energy: -197.219 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.278 local terms energy: -137.533415 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -634.216228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.216228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.351940 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -192.303 Base-Backbone interact. energy: -1.001 local terms energy: -190.794732 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -602.874842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944661 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -192.900 Base-Backbone interact. energy: -0.061 local terms energy: -182.411115 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -619.581247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.581247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.608254 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -186.413 Base-Backbone interact. energy: -1.901 local terms energy: -182.601291 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -549.572904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.572904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.641289 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.156 local terms energy: -170.560405 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -569.329083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465864 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -173.659 Base-Backbone interact. energy: 0.007 local terms energy: -180.788710 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -541.996542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.996542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.055930 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -176.098 Base-Backbone interact. energy: -1.248 local terms energy: -154.648818 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -444.786991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.786991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.197041 (E_RNA) where: Base-Base interactions energy: -298.079 where: short stacking energy: -137.644 Base-Backbone interact. energy: 1.163 local terms energy: -148.281546 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -399.998640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.998640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.390548 (E_RNA) where: Base-Base interactions energy: -267.506 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.286 local terms energy: -132.598908 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -337.390651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.390651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.566656 (E_RNA) where: Base-Base interactions energy: -214.406 where: short stacking energy: -108.237 Base-Backbone interact. energy: -1.772 local terms energy: -121.388813 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -327.953229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.046310 (E_RNA) where: Base-Base interactions energy: -215.090 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.909 local terms energy: -112.047195 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -628.119698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.119698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.152981 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -196.924 Base-Backbone interact. energy: -0.869 local terms energy: -188.714629 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -613.187484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.187484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.233859 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.746 local terms energy: -186.136006 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -593.064317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351490 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -183.804 Base-Backbone interact. energy: 0.495 local terms energy: -176.542054 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -578.259669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362268 (E_RNA) where: Base-Base interactions energy: -395.939 where: short stacking energy: -177.728 Base-Backbone interact. energy: -0.749 local terms energy: -181.674883 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -542.551459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.551459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814589 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.966 local terms energy: -160.162634 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -560.978895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122826 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.364 local terms energy: -166.934720 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -439.374124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.374124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.544812 (E_RNA) where: Base-Base interactions energy: -298.210 where: short stacking energy: -134.566 Base-Backbone interact. energy: -0.400 local terms energy: -140.934634 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -410.430395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.430395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.599109 (E_RNA) where: Base-Base interactions energy: -285.680 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.864 local terms energy: -124.055493 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -337.813456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.893834 (E_RNA) where: Base-Base interactions energy: -216.831 where: short stacking energy: -126.656 Base-Backbone interact. energy: 0.738 local terms energy: -121.800277 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -317.965847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.965847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.022245 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -107.145 Base-Backbone interact. energy: -1.738 local terms energy: -116.439609 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -627.730581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.730581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.761725 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -198.742 Base-Backbone interact. energy: -0.620 local terms energy: -186.163547 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -617.660875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.660875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.089175 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -189.730 Base-Backbone interact. energy: -0.735 local terms energy: -185.015666 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -582.811225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934056 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -185.104 Base-Backbone interact. energy: -0.159 local terms energy: -178.611204 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -594.254258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603004 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -187.414 Base-Backbone interact. energy: -0.430 local terms energy: -188.402861 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -525.348814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.348814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415257 (E_RNA) where: Base-Base interactions energy: -363.119 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.218 local terms energy: -162.078272 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -578.159698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224707 (E_RNA) where: Base-Base interactions energy: -398.676 where: short stacking energy: -184.222 Base-Backbone interact. energy: -0.046 local terms energy: -179.502498 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -428.866742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.866742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.227082 (E_RNA) where: Base-Base interactions energy: -286.928 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.590 local terms energy: -141.709471 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -425.265555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.265555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.449411 (E_RNA) where: Base-Base interactions energy: -278.469 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.245 local terms energy: -146.734636 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -306.487624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.487624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.527737 (E_RNA) where: Base-Base interactions energy: -189.806 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.629 local terms energy: -116.092627 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -321.091323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.091323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.215336 (E_RNA) where: Base-Base interactions energy: -189.079 where: short stacking energy: -96.090 Base-Backbone interact. energy: 1.551 local terms energy: -133.686940 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -631.702334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.702334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.709548 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -198.862 Base-Backbone interact. energy: -0.018 local terms energy: -190.162661 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -55.986 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -613.152549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.152549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.173304 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -191.023 Base-Backbone interact. energy: -0.134 local terms energy: -176.957871 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -588.577981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840637 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -180.495 Base-Backbone interact. energy: -1.175 local terms energy: -171.338124 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -573.652058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006650 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -183.972 Base-Backbone interact. energy: 1.431 local terms energy: -170.383361 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -485.044391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.044391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.092396 (E_RNA) where: Base-Base interactions energy: -327.321 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.380 local terms energy: -157.392049 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -560.614889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.984867 (E_RNA) where: Base-Base interactions energy: -384.569 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.635 local terms energy: -175.780898 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -436.694792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.694792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.106870 (E_RNA) where: Base-Base interactions energy: -287.390 where: short stacking energy: -130.082 Base-Backbone interact. energy: -0.629 local terms energy: -149.087424 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -424.690738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.690738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.834227 (E_RNA) where: Base-Base interactions energy: -290.879 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.370 local terms energy: -133.584660 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -328.139415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.139415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.502130 (E_RNA) where: Base-Base interactions energy: -207.901 where: short stacking energy: -104.510 Base-Backbone interact. energy: 0.825 local terms energy: -121.425260 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -310.291129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.291129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.469531 (E_RNA) where: Base-Base interactions energy: -201.784 where: short stacking energy: -84.089 Base-Backbone interact. energy: -0.348 local terms energy: -108.337432 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -634.750222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.750222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.796301 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -202.050 Base-Backbone interact. energy: -0.865 local terms energy: -182.035233 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -614.114011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.114011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.180999 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -194.871 Base-Backbone interact. energy: -0.982 local terms energy: -197.506774 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -577.122512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.122512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311304 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -171.566 Base-Backbone interact. energy: 0.409 local terms energy: -176.389919 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -579.149647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350027 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -179.500 Base-Backbone interact. energy: 1.245 local terms energy: -180.430784 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -591.188879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290231 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -184.778 Base-Backbone interact. energy: -0.007 local terms energy: -153.602929 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -493.864445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.864445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.066250 (E_RNA) where: Base-Base interactions energy: -337.101 where: short stacking energy: -156.738 Base-Backbone interact. energy: 0.122 local terms energy: -157.087867 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -427.172695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.172695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.125119 (E_RNA) where: Base-Base interactions energy: -294.583 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.447 local terms energy: -133.094345 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -423.151330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.151330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.741812 (E_RNA) where: Base-Base interactions energy: -282.449 where: short stacking energy: -127.909 Base-Backbone interact. energy: -0.036 local terms energy: -141.256671 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -308.878917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.878917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.227351 (E_RNA) where: Base-Base interactions energy: -182.651 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.425 local terms energy: -126.151398 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -311.684231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.684231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.829664 (E_RNA) where: Base-Base interactions energy: -201.165 where: short stacking energy: -88.375 Base-Backbone interact. energy: -0.999 local terms energy: -110.665174 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 1.145 (S_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: 67 Temperature: 0.900000 Total energy: -635.047868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.047868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.090814 (E_RNA) where: Base-Base interactions energy: -454.582 where: short stacking energy: -190.772 Base-Backbone interact. energy: 0.226 local terms energy: -180.734671 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -621.456585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.456585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.681525 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -187.384 Base-Backbone interact. energy: -1.206 local terms energy: -191.461018 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -585.540484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617574 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -184.181 Base-Backbone interact. energy: -0.124 local terms energy: -182.718305 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -605.796912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.902430 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -187.867 Base-Backbone interact. energy: -0.492 local terms energy: -172.475631 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -564.565022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.565022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691799 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -178.343 Base-Backbone interact. energy: -0.059 local terms energy: -172.954168 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -473.625902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.625902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.847268 (E_RNA) where: Base-Base interactions energy: -304.358 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.382 local terms energy: -169.107412 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -457.869616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.272394 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.774 local terms energy: -139.835275 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -428.130420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.130420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.419072 (E_RNA) where: Base-Base interactions energy: -275.994 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.110 local terms energy: -152.315119 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -379.633061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.633061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.698225 (E_RNA) where: Base-Base interactions energy: -239.763 where: short stacking energy: -118.822 Base-Backbone interact. energy: -1.474 local terms energy: -138.460842 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -304.795569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.795569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.153164 (E_RNA) where: Base-Base interactions energy: -189.581 where: short stacking energy: -91.871 Base-Backbone interact. energy: -2.193 local terms energy: -113.379454 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -635.887485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.887485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.903137 (E_RNA) where: Base-Base interactions energy: -445.808 where: short stacking energy: -189.281 Base-Backbone interact. energy: -0.393 local terms energy: -189.702034 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -623.230675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.230675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.293768 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -203.140 Base-Backbone interact. energy: -0.053 local terms energy: -183.816446 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -619.115555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.115555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.127248 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -189.987 Base-Backbone interact. energy: -0.223 local terms energy: -187.247816 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -591.286047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436495 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -192.965 Base-Backbone interact. energy: -0.512 local terms energy: -187.149460 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -55.167 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -571.228933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.228933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.456132 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.095 local terms energy: -178.472156 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -481.547707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.547707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627435 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.018 local terms energy: -146.494782 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -486.042035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.042035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391625 (E_RNA) where: Base-Base interactions energy: -347.328 where: short stacking energy: -143.600 Base-Backbone interact. energy: -2.044 local terms energy: -137.019922 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -390.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.334116 (E_RNA) where: Base-Base interactions energy: -242.221 where: short stacking energy: -107.391 Base-Backbone interact. energy: 0.234 local terms energy: -148.347876 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -318.498781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.498781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.858280 (E_RNA) where: Base-Base interactions energy: -186.780 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.339 local terms energy: -131.739199 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -339.493098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.493098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.861041 (E_RNA) where: Base-Base interactions energy: -215.191 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.578 local terms energy: -124.092322 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -634.934312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.934312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.015285 (E_RNA) where: Base-Base interactions energy: -447.741 where: short stacking energy: -197.952 Base-Backbone interact. energy: -0.016 local terms energy: -187.258343 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -620.869424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.869424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.447415 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -200.817 Base-Backbone interact. energy: -2.081 local terms energy: -182.082881 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 0.578 (S_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: 69 Temperature: 1.000000 Total energy: -616.502987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.502987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.645544 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -190.427 Base-Backbone interact. energy: -0.298 local terms energy: -189.426294 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -575.342976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563336 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.678 local terms energy: -172.785434 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -551.444350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789501 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.503 local terms energy: -176.233306 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -449.957472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.957472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.028340 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.496 local terms energy: -151.915969 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -481.506888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.506888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.782863 (E_RNA) where: Base-Base interactions energy: -342.527 where: short stacking energy: -153.489 Base-Backbone interact. energy: -1.462 local terms energy: -137.794021 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -334.418452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.523939 (E_RNA) where: Base-Base interactions energy: -195.594 where: short stacking energy: -105.937 Base-Backbone interact. energy: 1.190 local terms energy: -140.120103 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -339.069259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.069259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.421205 (E_RNA) where: Base-Base interactions energy: -214.662 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.418 local terms energy: -124.341203 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -321.431305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.431305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.584423 (E_RNA) where: Base-Base interactions energy: -196.752 where: short stacking energy: -105.810 Base-Backbone interact. energy: 0.321 local terms energy: -125.153013 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -628.756674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.756674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.899135 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -194.085 Base-Backbone interact. energy: -2.383 local terms energy: -190.981420 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -618.792466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.792466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.882153 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -187.409 Base-Backbone interact. energy: -0.444 local terms energy: -178.333713 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -613.819910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.819910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.981824 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -192.147 Base-Backbone interact. energy: -1.173 local terms energy: -189.339851 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -580.796560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160424 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -177.136 Base-Backbone interact. energy: -0.010 local terms energy: -188.006515 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -550.650575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119450 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.960 local terms energy: -172.947800 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -449.523617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.523617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.606775 (E_RNA) where: Base-Base interactions energy: -293.758 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.788 local terms energy: -155.061078 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -494.452201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.452201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.468926 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -156.567 Base-Backbone interact. energy: -1.213 local terms energy: -164.696033 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -316.229108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.229108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.358101 (E_RNA) where: Base-Base interactions energy: -193.922 where: short stacking energy: -104.972 Base-Backbone interact. energy: -0.373 local terms energy: -122.062747 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -318.684615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.684615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.492141 (E_RNA) where: Base-Base interactions energy: -200.292 where: short stacking energy: -106.246 Base-Backbone interact. energy: -0.735 local terms energy: -118.465791 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -329.293313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.293313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.450359 (E_RNA) where: Base-Base interactions energy: -202.091 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.130 local terms energy: -127.229078 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -636.547205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.547205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.602287 (E_RNA) where: Base-Base interactions energy: -445.138 where: short stacking energy: -195.684 Base-Backbone interact. energy: -0.132 local terms energy: -191.332421 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -629.557376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.557376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.663497 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -202.748 Base-Backbone interact. energy: 0.751 local terms energy: -191.659964 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -606.261955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.301635 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -186.699 Base-Backbone interact. energy: -0.399 local terms energy: -184.818558 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -583.131186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152698 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.490 local terms energy: -180.845458 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -537.504380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840059 (E_RNA) where: Base-Base interactions energy: -371.745 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.599 local terms energy: -165.496558 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -509.570883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.835750 (E_RNA) where: Base-Base interactions energy: -352.723 where: short stacking energy: -152.895 Base-Backbone interact. energy: 1.701 local terms energy: -158.813401 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -429.593011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.593011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.634404 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.056 local terms energy: -139.554541 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -338.960500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.960500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.192670 (E_RNA) where: Base-Base interactions energy: -196.333 where: short stacking energy: -113.776 Base-Backbone interact. energy: 0.623 local terms energy: -143.482809 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -327.544860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.544860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.770624 (E_RNA) where: Base-Base interactions energy: -201.715 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.743 local terms energy: -125.313280 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -334.690490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.690490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.944808 (E_RNA) where: Base-Base interactions energy: -216.047 where: short stacking energy: -98.375 Base-Backbone interact. energy: 2.467 local terms energy: -121.364653 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -639.893375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.893375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.091369 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -199.232 Base-Backbone interact. energy: -1.582 local terms energy: -191.594913 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -627.314338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.314338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.693078 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -195.562 Base-Backbone interact. energy: -0.012 local terms energy: -190.392393 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -605.812638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943082 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -194.861 Base-Backbone interact. energy: -0.014 local terms energy: -179.669872 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -579.094664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423748 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -183.952 Base-Backbone interact. energy: -0.689 local terms energy: -175.568439 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -523.523571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.875299 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.432 local terms energy: -162.665096 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -505.278544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.278544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441196 (E_RNA) where: Base-Base interactions energy: -326.676 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.246 local terms energy: -178.519654 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -436.178841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.349326 (E_RNA) where: Base-Base interactions energy: -303.863 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.461 local terms energy: -132.025104 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -343.263927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.263927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.583631 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -105.734 Base-Backbone interact. energy: 0.937 local terms energy: -145.093792 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -342.418685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.848353 (E_RNA) where: Base-Base interactions energy: -223.228 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.494 local terms energy: -119.125983 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -320.948176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.948176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.177328 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.130 local terms energy: -114.594958 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -627.698963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.698963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.741061 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -188.945 Base-Backbone interact. energy: 1.061 local terms energy: -187.052433 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -611.335027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.335027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.890279 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -193.285 Base-Backbone interact. energy: 1.056 local terms energy: -183.448582 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -616.065886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.065886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.266090 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -191.133 Base-Backbone interact. energy: -0.581 local terms energy: -178.376918 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -586.709492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.870207 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.175 local terms energy: -174.652416 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -540.911059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.123553 (E_RNA) where: Base-Base interactions energy: -376.999 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.517 local terms energy: -163.607643 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -456.255433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.255433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.316620 (E_RNA) where: Base-Base interactions energy: -311.846 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.099 local terms energy: -144.371830 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -485.191392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.191392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.375507 (E_RNA) where: Base-Base interactions energy: -326.726 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.095 local terms energy: -158.555047 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -340.849943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.849943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.885138 (E_RNA) where: Base-Base interactions energy: -210.549 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.567 local terms energy: -129.768567 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -323.025056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.025056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.465635 (E_RNA) where: Base-Base interactions energy: -214.627 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.176 local terms energy: -108.661988 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -304.538820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.538820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.849579 (E_RNA) where: Base-Base interactions energy: -200.026 where: short stacking energy: -106.391 Base-Backbone interact. energy: 4.099 local terms energy: -108.922794 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -627.494112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.494112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.584998 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -194.696 Base-Backbone interact. energy: -0.361 local terms energy: -184.979270 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -607.240537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.240537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527082 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -189.191 Base-Backbone interact. energy: -1.268 local terms energy: -178.446458 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -613.528330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.528330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.533995 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -185.628 Base-Backbone interact. energy: -0.069 local terms energy: -174.195302 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -579.086861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.271635 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -176.275 Base-Backbone interact. energy: -0.362 local terms energy: -187.168728 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -546.294414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.294414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.588374 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.054 local terms energy: -168.358791 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -423.688757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.922124 (E_RNA) where: Base-Base interactions energy: -284.776 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.321 local terms energy: -138.825562 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -431.621635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.621635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.759587 (E_RNA) where: Base-Base interactions energy: -274.981 where: short stacking energy: -128.256 Base-Backbone interact. energy: -2.566 local terms energy: -154.212425 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -336.702651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.702651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.182290 (E_RNA) where: Base-Base interactions energy: -208.926 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.322 local terms energy: -127.933825 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -328.523709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.523709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.581720 (E_RNA) where: Base-Base interactions energy: -213.883 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.327 local terms energy: -114.371489 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -315.699663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.699663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.855200 (E_RNA) where: Base-Base interactions energy: -206.020 where: short stacking energy: -94.948 Base-Backbone interact. energy: 0.517 local terms energy: -110.352388 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -609.940153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.940153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.946230 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -183.240 Base-Backbone interact. energy: -0.065 local terms energy: -185.451265 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -622.802150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.802150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.824492 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -193.365 Base-Backbone interact. energy: -1.167 local terms energy: -183.532648 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -609.109291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.109291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.454282 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -191.288 Base-Backbone interact. energy: -0.033 local terms energy: -178.668180 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -582.007937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274159 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.807 local terms energy: -180.670274 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -546.917011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.917011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370460 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.008 local terms energy: -177.323392 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -463.229647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.229647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.460554 (E_RNA) where: Base-Base interactions energy: -314.053 where: short stacking energy: -146.188 Base-Backbone interact. energy: -1.664 local terms energy: -147.742784 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -413.551308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.551308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.043720 (E_RNA) where: Base-Base interactions energy: -264.163 where: short stacking energy: -115.451 Base-Backbone interact. energy: -0.530 local terms energy: -149.350702 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -331.546691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.546691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.731641 (E_RNA) where: Base-Base interactions energy: -191.830 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.379 local terms energy: -139.523261 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -313.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.079281 (E_RNA) where: Base-Base interactions energy: -182.755 where: short stacking energy: -89.565 Base-Backbone interact. energy: -1.193 local terms energy: -129.131452 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -286.897681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.897681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.255399 (E_RNA) where: Base-Base interactions energy: -176.033 where: short stacking energy: -81.366 Base-Backbone interact. energy: 0.188 local terms energy: -111.410505 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -627.034051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.034051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.092636 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -193.003 Base-Backbone interact. energy: -0.029 local terms energy: -181.681031 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -611.493846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.493846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.500719 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -194.062 Base-Backbone interact. energy: -1.108 local terms energy: -179.144159 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -594.961884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063922 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -195.220 Base-Backbone interact. energy: -0.001 local terms energy: -176.706833 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -597.077270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.395269 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -182.239 Base-Backbone interact. energy: -0.659 local terms energy: -183.605711 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -559.523112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746380 (E_RNA) where: Base-Base interactions energy: -385.458 where: short stacking energy: -177.718 Base-Backbone interact. energy: -0.012 local terms energy: -174.276363 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -476.757896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.757896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956551 (E_RNA) where: Base-Base interactions energy: -324.488 where: short stacking energy: -142.896 Base-Backbone interact. energy: -2.010 local terms energy: -150.458556 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -401.570668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.570668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.633992 (E_RNA) where: Base-Base interactions energy: -262.768 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.335 local terms energy: -138.531397 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -343.314803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.314803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.492468 (E_RNA) where: Base-Base interactions energy: -216.047 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.364 local terms energy: -127.082005 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -320.571345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.571345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.755378 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -105.639 Base-Backbone interact. energy: -0.735 local terms energy: -113.246463 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -306.274822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.274822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.348345 (E_RNA) where: Base-Base interactions energy: -187.483 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.400 local terms energy: -118.465273 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -627.446758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.446758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.549139 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -197.368 Base-Backbone interact. energy: -0.173 local terms energy: -188.327692 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -595.638164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672201 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -187.550 Base-Backbone interact. energy: -0.014 local terms energy: -184.692781 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -55.726 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -621.688804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.688804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.842866 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -191.744 Base-Backbone interact. energy: -0.035 local terms energy: -192.237670 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -581.447648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627163 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -181.283 Base-Backbone interact. energy: -2.029 local terms energy: -171.907980 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -592.796281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.796281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075844 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -192.539 Base-Backbone interact. energy: -0.297 local terms energy: -174.584054 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -429.577245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.577245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.650492 (E_RNA) where: Base-Base interactions energy: -299.764 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.309 local terms energy: -129.577849 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -436.746959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.746959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.010385 (E_RNA) where: Base-Base interactions energy: -287.731 where: short stacking energy: -119.476 Base-Backbone interact. energy: -0.144 local terms energy: -149.134951 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -317.889418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.889418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.294479 (E_RNA) where: Base-Base interactions energy: -184.288 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.391 local terms energy: -133.616235 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -334.143132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.143132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.195885 (E_RNA) where: Base-Base interactions energy: -206.527 where: short stacking energy: -98.924 Base-Backbone interact. energy: -0.820 local terms energy: -126.849098 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -319.107892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.107892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.429488 (E_RNA) where: Base-Base interactions energy: -196.766 where: short stacking energy: -107.459 Base-Backbone interact. energy: 2.044 local terms energy: -124.707918 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -630.214063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.214063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.604561 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -193.623 Base-Backbone interact. energy: -0.017 local terms energy: -185.348366 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -604.574426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.574426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.618847 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -191.312 Base-Backbone interact. energy: -1.419 local terms energy: -193.174915 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -592.580509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.580509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147650 (E_RNA) where: Base-Base interactions energy: -411.087 where: short stacking energy: -185.625 Base-Backbone interact. energy: -0.001 local terms energy: -182.059640 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -595.197912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.197912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505242 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -195.388 Base-Backbone interact. energy: -0.329 local terms energy: -178.273568 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -606.928728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.928728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975774 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -194.331 Base-Backbone interact. energy: -1.756 local terms energy: -184.687844 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -421.525607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.525607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.617734 (E_RNA) where: Base-Base interactions energy: -270.831 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.662 local terms energy: -150.124503 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -436.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.603545 (E_RNA) where: Base-Base interactions energy: -308.337 where: short stacking energy: -131.403 Base-Backbone interact. energy: 4.519 local terms energy: -132.785655 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -324.805987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.805987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.824110 (E_RNA) where: Base-Base interactions energy: -182.075 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.886 local terms energy: -141.863496 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -317.644823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.644823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.054413 (E_RNA) where: Base-Base interactions energy: -195.385 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.791 local terms energy: -121.878814 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -337.470709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.470709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.678679 (E_RNA) where: Base-Base interactions energy: -231.190 where: short stacking energy: -108.486 Base-Backbone interact. energy: -0.831 local terms energy: -105.657576 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -0.838 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -629.516422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.516422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.564064 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -196.917 Base-Backbone interact. energy: -0.773 local terms energy: -187.518614 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -602.577788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.628172 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -191.780 Base-Backbone interact. energy: 0.660 local terms energy: -193.057403 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -593.877835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924549 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -199.779 Base-Backbone interact. energy: -0.620 local terms energy: -178.253984 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -591.475861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494143 (E_RNA) where: Base-Base interactions energy: -413.770 where: short stacking energy: -185.438 Base-Backbone interact. energy: -0.077 local terms energy: -177.647052 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -600.504392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.504392 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -200.271 Base-Backbone interact. energy: -0.203 local terms energy: -167.954112 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -450.661912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.661912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.997599 (E_RNA) where: Base-Base interactions energy: -308.054 where: short stacking energy: -145.427 Base-Backbone interact. energy: 0.433 local terms energy: -143.376373 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -412.950191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.950191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.126844 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.173 local terms energy: -146.221629 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -333.818636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.818636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.102498 (E_RNA) where: Base-Base interactions energy: -203.136 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.253 local terms energy: -130.713769 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -350.316232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.316232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422709 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -113.477 Base-Backbone interact. energy: -0.459 local terms energy: -114.989832 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -307.061335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.061335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.351601 (E_RNA) where: Base-Base interactions energy: -185.104 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.190 local terms energy: -122.057798 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -626.460088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.460088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.538867 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -193.664 Base-Backbone interact. energy: -1.428 local terms energy: -191.026849 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -604.157917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.229656 (E_RNA) where: Base-Base interactions energy: -418.327 where: short stacking energy: -183.282 Base-Backbone interact. energy: -0.000 local terms energy: -185.902839 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -594.920534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194526 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -185.676 Base-Backbone interact. energy: -0.358 local terms energy: -176.586737 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -573.248980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.248980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493423 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.705 local terms energy: -175.820321 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -589.389208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461848 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.363 local terms energy: -172.781167 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -491.693502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.693502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.828855 (E_RNA) where: Base-Base interactions energy: -334.657 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.321 local terms energy: -156.850914 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -418.459020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.459020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.808111 (E_RNA) where: Base-Base interactions energy: -272.735 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.141 local terms energy: -145.932830 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -357.904299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.904299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.224620 (E_RNA) where: Base-Base interactions energy: -215.794 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.441 local terms energy: -141.989268 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -340.347928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.347928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.449868 (E_RNA) where: Base-Base interactions energy: -220.823 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.045 local terms energy: -119.582056 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -314.023897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.023897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.645202 (E_RNA) where: Base-Base interactions energy: -199.311 where: short stacking energy: -107.019 Base-Backbone interact. energy: -2.123 local terms energy: -113.211204 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -637.739474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.739474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.746263 (E_RNA) where: Base-Base interactions energy: -451.773 where: short stacking energy: -190.212 Base-Backbone interact. energy: -0.531 local terms energy: -185.442821 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -625.538741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.538741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.586108 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -194.793 Base-Backbone interact. energy: -0.376 local terms energy: -194.804880 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -599.840383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.840383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912966 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -191.996 Base-Backbone interact. energy: -0.041 local terms energy: -190.185901 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -598.479375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503520 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -177.488 Base-Backbone interact. energy: -0.376 local terms energy: -182.813561 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -565.946708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078380 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -180.885 Base-Backbone interact. energy: 0.881 local terms energy: -170.664346 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -485.651250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.651250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809607 (E_RNA) where: Base-Base interactions energy: -328.047 where: short stacking energy: -140.076 Base-Backbone interact. energy: -1.203 local terms energy: -156.559207 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -418.072494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.169149 (E_RNA) where: Base-Base interactions energy: -274.219 where: short stacking energy: -131.311 Base-Backbone interact. energy: -0.900 local terms energy: -143.050980 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -361.112075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.112075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.669153 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -126.023 Base-Backbone interact. energy: 0.204 local terms energy: -122.040039 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -355.142053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.273062 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -110.001 Base-Backbone interact. energy: 0.512 local terms energy: -126.551476 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -345.470195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.470195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.564068 (E_RNA) where: Base-Base interactions energy: -214.019 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.134 local terms energy: -131.411490 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -629.435234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.435234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.652644 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -194.125 Base-Backbone interact. energy: -0.084 local terms energy: -189.931076 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -620.962595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.962595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.039849 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -193.782 Base-Backbone interact. energy: -0.862 local terms energy: -184.427951 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -599.832135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.877030 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.432 local terms energy: -174.528864 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -568.796649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.796649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887603 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.438 local terms energy: -166.829714 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -489.201928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.201928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.340404 (E_RNA) where: Base-Base interactions energy: -330.922 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.731 local terms energy: -157.686867 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -543.936222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.337933 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -167.172 Base-Backbone interact. energy: -2.175 local terms energy: -163.777444 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -365.220150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.220150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.764411 (E_RNA) where: Base-Base interactions energy: -232.578 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.327 local terms energy: -132.860025 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -394.614156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.614156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.743678 (E_RNA) where: Base-Base interactions energy: -254.635 where: short stacking energy: -118.209 Base-Backbone interact. energy: -1.708 local terms energy: -138.400057 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -340.018634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.124480 (E_RNA) where: Base-Base interactions energy: -222.736 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.101 local terms energy: -117.287634 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -332.203594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.203594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.809104 (E_RNA) where: Base-Base interactions energy: -215.252 where: short stacking energy: -94.271 Base-Backbone interact. energy: -0.385 local terms energy: -117.171884 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -637.715609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.715609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.997670 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -197.727 Base-Backbone interact. energy: -1.017 local terms energy: -196.639492 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -620.761622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.761622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.835668 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -191.192 Base-Backbone interact. energy: 0.330 local terms energy: -190.372013 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -604.967639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303276 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -186.793 Base-Backbone interact. energy: -0.118 local terms energy: -179.839135 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -550.569001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.569001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717910 (E_RNA) where: Base-Base interactions energy: -378.530 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.692 local terms energy: -171.495224 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -500.978618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500750 (E_RNA) where: Base-Base interactions energy: -336.572 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.903 local terms energy: -164.025749 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -554.080192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.080192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.286484 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.011 local terms energy: -178.137620 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -392.802848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.802848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.057463 (E_RNA) where: Base-Base interactions energy: -244.696 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.731 local terms energy: -147.631137 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -417.761652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.761652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.863202 (E_RNA) where: Base-Base interactions energy: -271.671 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.314 local terms energy: -145.878652 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -352.085127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.085127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.145261 (E_RNA) where: Base-Base interactions energy: -227.155 where: short stacking energy: -108.625 Base-Backbone interact. energy: -1.211 local terms energy: -123.779356 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -321.608736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.608736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.853333 (E_RNA) where: Base-Base interactions energy: -195.925 where: short stacking energy: -104.326 Base-Backbone interact. energy: 1.269 local terms energy: -127.197453 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -639.985648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.985648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.189155 (E_RNA) where: Base-Base interactions energy: -449.414 where: short stacking energy: -199.885 Base-Backbone interact. energy: -0.725 local terms energy: -190.050121 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -620.637567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.637567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.690952 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -191.262 Base-Backbone interact. energy: -0.179 local terms energy: -191.960557 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -561.857509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910022 (E_RNA) where: Base-Base interactions energy: -383.247 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.930 local terms energy: -177.733099 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -591.508573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555165 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -182.410 Base-Backbone interact. energy: -1.785 local terms energy: -176.657485 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -556.710260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.710260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.971176 (E_RNA) where: Base-Base interactions energy: -381.809 where: short stacking energy: -184.390 Base-Backbone interact. energy: 0.681 local terms energy: -175.842816 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -445.717616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.717616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.456058 (E_RNA) where: Base-Base interactions energy: -296.072 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.162 local terms energy: -150.222377 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -399.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.291467 (E_RNA) where: Base-Base interactions energy: -254.629 where: short stacking energy: -109.047 Base-Backbone interact. energy: -1.002 local terms energy: -144.659959 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -376.553310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.553310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640066 (E_RNA) where: Base-Base interactions energy: -258.126 where: short stacking energy: -127.973 Base-Backbone interact. energy: -1.503 local terms energy: -117.011707 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -327.833759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.833759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.000108 (E_RNA) where: Base-Base interactions energy: -201.060 where: short stacking energy: -110.842 Base-Backbone interact. energy: -0.153 local terms energy: -126.787228 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -293.711021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.711021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.306475 (E_RNA) where: Base-Base interactions energy: -194.667 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.366 local terms energy: -99.273568 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -628.572038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.572038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.677857 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -192.349 Base-Backbone interact. energy: -0.332 local terms energy: -199.380542 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -622.400522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.400522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.400522 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -194.932 Base-Backbone interact. energy: -0.091 local terms energy: -183.827145 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -591.991318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.051032 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -191.138 Base-Backbone interact. energy: -0.022 local terms energy: -185.315439 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -579.586429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647544 (E_RNA) where: Base-Base interactions energy: -404.306 where: short stacking energy: -179.047 Base-Backbone interact. energy: -0.413 local terms energy: -174.928300 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -576.452649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640586 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -185.009 Base-Backbone interact. energy: -0.358 local terms energy: -178.823289 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -394.693851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906846 (E_RNA) where: Base-Base interactions energy: -268.776 where: short stacking energy: -123.180 Base-Backbone interact. energy: 0.626 local terms energy: -126.757123 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -412.034012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.034012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.347599 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -139.453 Base-Backbone interact. energy: -0.668 local terms energy: -135.123055 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -401.825928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.825928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.099445 (E_RNA) where: Base-Base interactions energy: -269.756 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.745 local terms energy: -131.598262 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -369.108261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.108261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.402418 (E_RNA) where: Base-Base interactions energy: -250.778 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.397 local terms energy: -118.227233 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -305.075776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.075776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.204100 (E_RNA) where: Base-Base interactions energy: -175.184 where: short stacking energy: -92.535 Base-Backbone interact. energy: -0.204 local terms energy: -129.816693 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -633.800436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.800436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.874499 (E_RNA) where: Base-Base interactions energy: -446.111 where: short stacking energy: -200.142 Base-Backbone interact. energy: -0.882 local terms energy: -186.881588 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -614.961303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.961303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.992225 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -194.928 Base-Backbone interact. energy: 1.164 local terms energy: -187.535362 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -593.313498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346126 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -180.864 Base-Backbone interact. energy: -0.619 local terms energy: -188.596179 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -578.957069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.278269 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -179.899 Base-Backbone interact. energy: -1.168 local terms energy: -181.794634 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -561.718899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.718899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062495 (E_RNA) where: Base-Base interactions energy: -390.787 where: short stacking energy: -179.642 Base-Backbone interact. energy: -0.010 local terms energy: -171.264600 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -417.002053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.002053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.043921 (E_RNA) where: Base-Base interactions energy: -271.193 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.115 local terms energy: -145.735382 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -419.624469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.624469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.154591 (E_RNA) where: Base-Base interactions energy: -299.347 where: short stacking energy: -128.375 Base-Backbone interact. energy: 2.671 local terms energy: -123.479306 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -393.104754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.104754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.158262 (E_RNA) where: Base-Base interactions energy: -258.541 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.850 local terms energy: -133.767516 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -342.276134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.276134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.644588 (E_RNA) where: Base-Base interactions energy: -211.458 where: short stacking energy: -105.713 Base-Backbone interact. energy: 0.132 local terms energy: -131.318305 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -324.895305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.895305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.271660 (E_RNA) where: Base-Base interactions energy: -221.577 where: short stacking energy: -109.754 Base-Backbone interact. energy: 0.436 local terms energy: -104.130830 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -635.388427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.388427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.446540 (E_RNA) where: Base-Base interactions energy: -455.113 where: short stacking energy: -180.683 Base-Backbone interact. energy: -0.275 local terms energy: -180.058318 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -621.641351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.641351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.688341 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -192.117 Base-Backbone interact. energy: -0.047 local terms energy: -188.338065 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -603.620815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889794 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -194.793 Base-Backbone interact. energy: -0.758 local terms energy: -178.270746 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -592.405409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945948 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -182.675 Base-Backbone interact. energy: -1.109 local terms energy: -188.854232 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -555.377715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.377715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462078 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.239 local terms energy: -174.005241 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -464.345470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.345470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.655325 (E_RNA) where: Base-Base interactions energy: -321.601 where: short stacking energy: -146.595 Base-Backbone interact. energy: -1.708 local terms energy: -141.346762 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -429.041422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.041422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.261919 (E_RNA) where: Base-Base interactions energy: -280.631 where: short stacking energy: -124.126 Base-Backbone interact. energy: -1.764 local terms energy: -146.866610 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -367.417161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.417161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.801196 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.885 local terms energy: -117.542875 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -342.423420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.423420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.717199 (E_RNA) where: Base-Base interactions energy: -215.277 where: short stacking energy: -92.874 Base-Backbone interact. energy: -1.037 local terms energy: -126.403881 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -323.581290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.581290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.691667 (E_RNA) where: Base-Base interactions energy: -206.485 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.088 local terms energy: -117.118685 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -621.849905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.849905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.050129 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -192.957 Base-Backbone interact. energy: -0.010 local terms energy: -181.546034 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -622.932237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.932237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.036113 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -194.206 Base-Backbone interact. energy: -0.629 local terms energy: -185.777833 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -594.190432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.190432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316593 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.164 local terms energy: -192.491562 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -59.291 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -597.270111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456353 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -195.556 Base-Backbone interact. energy: 0.219 local terms energy: -173.890502 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -570.602790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.602790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730411 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.026 local terms energy: -172.994236 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -480.001830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.001830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.573166 (E_RNA) where: Base-Base interactions energy: -326.953 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.923 local terms energy: -152.697711 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -416.228638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.228638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.298701 (E_RNA) where: Base-Base interactions energy: -276.823 where: short stacking energy: -126.417 Base-Backbone interact. energy: 0.314 local terms energy: -139.788936 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -359.778351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.778351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.899520 (E_RNA) where: Base-Base interactions energy: -239.363 where: short stacking energy: -112.611 Base-Backbone interact. energy: -1.148 local terms energy: -119.388915 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -357.914421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.914421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.004489 (E_RNA) where: Base-Base interactions energy: -231.162 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.794 local terms energy: -126.048591 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -316.701687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.701687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.975912 (E_RNA) where: Base-Base interactions energy: -198.814 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.454 local terms energy: -117.708440 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -630.877414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.877414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.019023 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -195.887 Base-Backbone interact. energy: -0.172 local terms energy: -189.119710 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -609.262999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.262999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.371930 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -193.516 Base-Backbone interact. energy: -0.596 local terms energy: -193.549538 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -608.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151700 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -189.274 Base-Backbone interact. energy: -0.382 local terms energy: -171.380951 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -593.957599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112942 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -188.617 Base-Backbone interact. energy: -0.088 local terms energy: -178.774086 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -573.236252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273267 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.085 local terms energy: -170.725567 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -486.419010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.419010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.519482 (E_RNA) where: Base-Base interactions energy: -324.589 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.182 local terms energy: -161.748533 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -391.426150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.426150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.769519 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.205 local terms energy: -135.297346 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -366.723345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.723345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.113711 (E_RNA) where: Base-Base interactions energy: -235.752 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.708 local terms energy: -130.653612 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -347.583270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.583270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.659739 (E_RNA) where: Base-Base interactions energy: -221.154 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.444 local terms energy: -126.061293 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -337.540010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.575836 (E_RNA) where: Base-Base interactions energy: -215.020 where: short stacking energy: -98.415 Base-Backbone interact. energy: -1.222 local terms energy: -121.334484 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -616.841092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.150070 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -195.373 Base-Backbone interact. energy: -0.005 local terms energy: -196.202145 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -629.358992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.358992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.477700 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -200.078 Base-Backbone interact. energy: -0.023 local terms energy: -190.880830 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -619.273959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.273959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.314415 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -190.421 Base-Backbone interact. energy: -1.241 local terms energy: -184.967712 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -596.949351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970970 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -188.451 Base-Backbone interact. energy: 1.022 local terms energy: -179.196007 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -566.439348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.827934 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -180.905 Base-Backbone interact. energy: -0.624 local terms energy: -170.793247 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -485.660863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.660863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.693698 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -144.985 Base-Backbone interact. energy: -1.813 local terms energy: -155.775405 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -379.881165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.881165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.999560 (E_RNA) where: Base-Base interactions energy: -232.643 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.834 local terms energy: -146.522980 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -363.562683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.860316 (E_RNA) where: Base-Base interactions energy: -246.753 where: short stacking energy: -120.268 Base-Backbone interact. energy: -1.527 local terms energy: -115.580197 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -321.755089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.755089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.169034 (E_RNA) where: Base-Base interactions energy: -196.849 where: short stacking energy: -80.607 Base-Backbone interact. energy: -0.289 local terms energy: -125.031217 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -306.455254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.455254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.619233 (E_RNA) where: Base-Base interactions energy: -190.302 where: short stacking energy: -100.222 Base-Backbone interact. energy: -1.086 local terms energy: -115.231218 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -613.280914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.280914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.300409 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -193.430 Base-Backbone interact. energy: -0.280 local terms energy: -189.912667 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -618.459062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.459062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.545815 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -193.529 Base-Backbone interact. energy: -0.627 local terms energy: -181.734532 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -622.035323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.035323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.230934 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -196.591 Base-Backbone interact. energy: -1.475 local terms energy: -185.331478 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -600.047695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.047695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181038 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -188.319 Base-Backbone interact. energy: -0.099 local terms energy: -172.798545 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -546.706110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.706110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967840 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.342 local terms energy: -159.533178 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -482.679041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.679041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.800484 (E_RNA) where: Base-Base interactions energy: -337.685 where: short stacking energy: -155.436 Base-Backbone interact. energy: 1.021 local terms energy: -146.136369 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -380.166010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.166010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.379584 (E_RNA) where: Base-Base interactions energy: -227.699 where: short stacking energy: -120.717 Base-Backbone interact. energy: 0.152 local terms energy: -152.832128 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -358.159470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.159470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.159470 (E_RNA) where: Base-Base interactions energy: -220.370 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.177 local terms energy: -137.612860 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -330.352458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.352458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.581993 (E_RNA) where: Base-Base interactions energy: -205.880 where: short stacking energy: -118.249 Base-Backbone interact. energy: -0.284 local terms energy: -124.417661 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -307.677384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.677384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.655111 (E_RNA) where: Base-Base interactions energy: -190.088 where: short stacking energy: -106.882 Base-Backbone interact. energy: 0.193 local terms energy: -118.759182 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.758876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.758876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.779599 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -200.482 Base-Backbone interact. energy: -1.045 local terms energy: -183.096347 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -612.553593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.553593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.746455 (E_RNA) where: Base-Base interactions energy: -435.362 where: short stacking energy: -192.343 Base-Backbone interact. energy: -0.010 local terms energy: -177.374389 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -612.101150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.101150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.112379 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -195.473 Base-Backbone interact. energy: -0.398 local terms energy: -180.097529 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -601.235909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.235909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382318 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -188.057 Base-Backbone interact. energy: -0.448 local terms energy: -171.699948 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -562.908974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.908974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054807 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.043 local terms energy: -166.565201 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -488.242093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.242093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.570975 (E_RNA) where: Base-Base interactions energy: -323.241 where: short stacking energy: -156.632 Base-Backbone interact. energy: -1.416 local terms energy: -163.913949 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -380.652427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.652427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.031017 (E_RNA) where: Base-Base interactions energy: -246.215 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.154 local terms energy: -134.662348 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -367.103312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.103312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.266428 (E_RNA) where: Base-Base interactions energy: -238.692 where: short stacking energy: -113.356 Base-Backbone interact. energy: 0.760 local terms energy: -129.334427 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -344.212651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.212651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.567972 (E_RNA) where: Base-Base interactions energy: -206.676 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.094 local terms energy: -137.798136 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -318.335518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.335518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.433556 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.468 local terms energy: -117.021988 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -611.383942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.461755 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -195.350 Base-Backbone interact. energy: -0.745 local terms energy: -186.018691 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -627.732253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.732253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.768698 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -192.408 Base-Backbone interact. energy: -1.812 local terms energy: -188.117201 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -614.252406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.252406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.291217 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -188.951 Base-Backbone interact. energy: -0.128 local terms energy: -171.438034 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -601.731940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891202 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -182.845 Base-Backbone interact. energy: -0.172 local terms energy: -186.472191 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -569.380804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.380804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531061 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -177.621 Base-Backbone interact. energy: 0.045 local terms energy: -180.978853 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -509.663186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.975824 (E_RNA) where: Base-Base interactions energy: -346.116 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.654 local terms energy: -163.205237 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -381.726687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.726687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.877576 (E_RNA) where: Base-Base interactions energy: -243.880 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.304 local terms energy: -137.693979 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -331.617441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.857233 (E_RNA) where: Base-Base interactions energy: -210.721 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.221 local terms energy: -120.914953 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -337.321147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.321147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.361939 (E_RNA) where: Base-Base interactions energy: -208.925 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.270 local terms energy: -128.167192 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -329.276142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.276142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.577188 (E_RNA) where: Base-Base interactions energy: -194.195 where: short stacking energy: -108.831 Base-Backbone interact. energy: -0.200 local terms energy: -135.182493 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -625.379655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.379655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.385553 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -195.966 Base-Backbone interact. energy: -0.803 local terms energy: -184.603356 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -620.093356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.093356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.209829 (E_RNA) where: Base-Base interactions energy: -435.419 where: short stacking energy: -207.529 Base-Backbone interact. energy: -0.012 local terms energy: -184.779378 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -618.714542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.714542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.836937 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -185.738 Base-Backbone interact. energy: -0.129 local terms energy: -189.117749 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -604.065415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091133 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -185.744 Base-Backbone interact. energy: -0.579 local terms energy: -170.736228 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -565.716568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027906 (E_RNA) where: Base-Base interactions energy: -382.861 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.876 local terms energy: -182.290263 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -518.782249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.782249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.899471 (E_RNA) where: Base-Base interactions energy: -348.593 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.151 local terms energy: -170.155569 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -391.799656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.799656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.177988 (E_RNA) where: Base-Base interactions energy: -249.674 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.390 local terms energy: -142.114308 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -346.222809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.222809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.539447 (E_RNA) where: Base-Base interactions energy: -221.683 where: short stacking energy: -113.863 Base-Backbone interact. energy: 0.114 local terms energy: -124.970854 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -344.182176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.182176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.429145 (E_RNA) where: Base-Base interactions energy: -212.325 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.593 local terms energy: -131.511404 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -306.939263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.939263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.330336 (E_RNA) where: Base-Base interactions energy: -180.660 where: short stacking energy: -101.063 Base-Backbone interact. energy: 1.142 local terms energy: -127.812407 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -630.479625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.479625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.487883 (E_RNA) where: Base-Base interactions energy: -433.863 where: short stacking energy: -190.009 Base-Backbone interact. energy: -1.448 local terms energy: -195.177257 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -616.005974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.005974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005974 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -187.449 Base-Backbone interact. energy: -0.597 local terms energy: -188.913822 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -597.653895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687292 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -196.184 Base-Backbone interact. energy: -1.191 local terms energy: -175.893593 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -603.231089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356154 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -186.406 Base-Backbone interact. energy: 0.551 local terms energy: -186.759784 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -552.850578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.850578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925314 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -185.732 Base-Backbone interact. energy: -0.018 local terms energy: -160.913415 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -475.579747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.579747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.749547 (E_RNA) where: Base-Base interactions energy: -319.363 where: short stacking energy: -147.046 Base-Backbone interact. energy: 0.843 local terms energy: -157.229749 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -385.479903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.479903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.708085 (E_RNA) where: Base-Base interactions energy: -243.830 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.311 local terms energy: -141.567487 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -381.682845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.682845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.149089 (E_RNA) where: Base-Base interactions energy: -249.850 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.092 local terms energy: -132.207167 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -336.775763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.775763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.359478 (E_RNA) where: Base-Base interactions energy: -215.022 where: short stacking energy: -104.341 Base-Backbone interact. energy: -0.450 local terms energy: -121.887519 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -327.240248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.386912 (E_RNA) where: Base-Base interactions energy: -203.195 where: short stacking energy: -101.899 Base-Backbone interact. energy: -0.287 local terms energy: -123.904173 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -625.657686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.657686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.685332 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -192.373 Base-Backbone interact. energy: -0.035 local terms energy: -191.050607 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -621.666798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.666798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.756228 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -190.847 Base-Backbone interact. energy: -0.216 local terms energy: -185.535383 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -610.705821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.705821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.712119 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -202.213 Base-Backbone interact. energy: -0.803 local terms energy: -182.987409 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -582.303084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.317072 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -182.878 Base-Backbone interact. energy: -0.004 local terms energy: -173.805922 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -558.731560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.731560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800043 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -170.798 Base-Backbone interact. energy: 1.207 local terms energy: -175.762603 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -463.297068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.297068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930300 (E_RNA) where: Base-Base interactions energy: -307.532 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.708 local terms energy: -155.690632 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -367.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.758754 (E_RNA) where: Base-Base interactions energy: -237.265 where: short stacking energy: -126.329 Base-Backbone interact. energy: 0.355 local terms energy: -130.848377 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -390.520233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.520233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.068463 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -116.685 Base-Backbone interact. energy: -0.604 local terms energy: -136.609433 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -385.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.045830 (E_RNA) where: Base-Base interactions energy: -245.291 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.120 local terms energy: -140.634576 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -364.489531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.792932 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.340 local terms energy: -129.857538 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -634.904795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.904795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.010467 (E_RNA) where: Base-Base interactions energy: -450.187 where: short stacking energy: -199.772 Base-Backbone interact. energy: -1.382 local terms energy: -183.441668 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -626.910006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.910006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.992081 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -190.553 Base-Backbone interact. energy: -0.242 local terms energy: -193.094084 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -606.021325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102236 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -186.744 Base-Backbone interact. energy: -0.653 local terms energy: -178.654740 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -581.517749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691044 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -190.045 Base-Backbone interact. energy: -0.041 local terms energy: -186.934650 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -550.410194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.410194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.762484 (E_RNA) where: Base-Base interactions energy: -382.345 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.097 local terms energy: -168.319839 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -462.632278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.895686 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -129.245 Base-Backbone interact. energy: 1.749 local terms energy: -149.486483 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -362.734578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.734578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.126752 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -120.802 Base-Backbone interact. energy: -0.393 local terms energy: -134.653402 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -427.146777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.146777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.281617 (E_RNA) where: Base-Base interactions energy: -274.648 where: short stacking energy: -137.059 Base-Backbone interact. energy: -1.410 local terms energy: -151.223983 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -364.513390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.513390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976606 (E_RNA) where: Base-Base interactions energy: -236.915 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.090 local terms energy: -128.971311 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -324.865599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.865599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.146452 (E_RNA) where: Base-Base interactions energy: -204.162 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.167 local terms energy: -120.816746 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -629.776034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.776034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.026367 (E_RNA) where: Base-Base interactions energy: -447.052 where: short stacking energy: -195.900 Base-Backbone interact. energy: -0.013 local terms energy: -182.961868 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -628.601655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.601655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.816933 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -192.543 Base-Backbone interact. energy: -0.375 local terms energy: -190.236602 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -605.295727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373857 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -184.448 Base-Backbone interact. energy: -0.582 local terms energy: -191.398355 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -590.394344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595172 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.233 local terms energy: -193.529478 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -560.148549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247964 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -168.566 Base-Backbone interact. energy: 0.864 local terms energy: -170.705389 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -451.419940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.419940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.618041 (E_RNA) where: Base-Base interactions energy: -303.763 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.377 local terms energy: -147.478497 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -430.624168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.624168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.056625 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -132.761 Base-Backbone interact. energy: 1.905 local terms energy: -139.837744 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -359.939673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.939673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.144858 (E_RNA) where: Base-Base interactions energy: -215.702 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.769 local terms energy: -143.673830 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -344.375836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.375836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.628674 (E_RNA) where: Base-Base interactions energy: -211.626 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.454 local terms energy: -132.548142 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -302.201515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.201515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.379856 (E_RNA) where: Base-Base interactions energy: -187.779 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.321 local terms energy: -114.280263 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -635.251015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.251015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.466011 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -197.656 Base-Backbone interact. energy: -0.934 local terms energy: -189.616571 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -622.258174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.258174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.342244 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -196.364 Base-Backbone interact. energy: -0.011 local terms energy: -176.430203 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -613.343994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.343994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.465063 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -190.486 Base-Backbone interact. energy: -1.097 local terms energy: -184.554283 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -590.012803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.012803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132116 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -187.965 Base-Backbone interact. energy: -0.878 local terms energy: -178.775827 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -56.006 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -565.904716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.904716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172309 (E_RNA) where: Base-Base interactions energy: -393.858 where: short stacking energy: -157.197 Base-Backbone interact. energy: 0.652 local terms energy: -172.966399 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -485.544422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.544422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.609021 (E_RNA) where: Base-Base interactions energy: -331.516 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.397 local terms energy: -153.696717 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -450.982187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.982187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.260490 (E_RNA) where: Base-Base interactions energy: -297.586 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.163 local terms energy: -153.511569 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -344.739870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.739870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.104928 (E_RNA) where: Base-Base interactions energy: -206.847 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.551 local terms energy: -137.707079 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -370.586064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.586064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014497 (E_RNA) where: Base-Base interactions energy: -241.101 where: short stacking energy: -124.841 Base-Backbone interact. energy: 2.702 local terms energy: -132.615329 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -315.825727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.825727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.069618 (E_RNA) where: Base-Base interactions energy: -203.257 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.278 local terms energy: -112.534575 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -636.784944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.784944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.797777 (E_RNA) where: Base-Base interactions energy: -453.659 where: short stacking energy: -201.413 Base-Backbone interact. energy: -0.018 local terms energy: -183.121074 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -611.400899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.400899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.590392 (E_RNA) where: Base-Base interactions energy: -428.694 where: short stacking energy: -185.693 Base-Backbone interact. energy: -0.398 local terms energy: -182.498489 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -591.626795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.626795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698129 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -190.542 Base-Backbone interact. energy: -0.294 local terms energy: -187.885252 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -607.334910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.334910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343530 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -188.995 Base-Backbone interact. energy: -0.646 local terms energy: -179.249846 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -562.206846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518071 (E_RNA) where: Base-Base interactions energy: -394.090 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.210 local terms energy: -168.217859 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -459.332648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.332648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.208471 (E_RNA) where: Base-Base interactions energy: -304.808 where: short stacking energy: -146.426 Base-Backbone interact. energy: -1.744 local terms energy: -153.656669 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -467.385892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.481237 (E_RNA) where: Base-Base interactions energy: -319.521 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.776 local terms energy: -147.184270 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -366.881697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.881697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.181638 (E_RNA) where: Base-Base interactions energy: -221.704 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.632 local terms energy: -144.845551 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -353.463314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.463314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617911 (E_RNA) where: Base-Base interactions energy: -223.512 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.185 local terms energy: -129.920134 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -296.992637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.992637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.111688 (E_RNA) where: Base-Base interactions energy: -183.094 where: short stacking energy: -87.601 Base-Backbone interact. energy: -0.021 local terms energy: -113.997121 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -634.031172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.031172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.036005 (E_RNA) where: Base-Base interactions energy: -448.970 where: short stacking energy: -200.324 Base-Backbone interact. energy: -0.107 local terms energy: -184.959376 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -54.892 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -617.235316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.235316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.264188 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -190.919 Base-Backbone interact. energy: -1.432 local terms energy: -173.939314 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -591.847384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.847384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975188 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -187.325 Base-Backbone interact. energy: -0.004 local terms energy: -179.585528 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -612.737004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.737004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.779123 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.233 local terms energy: -186.183971 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -567.531025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878747 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -179.928 Base-Backbone interact. energy: -0.247 local terms energy: -177.821951 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -473.579321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.579321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633982 (E_RNA) where: Base-Base interactions energy: -321.537 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.975 local terms energy: -151.121790 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -457.578488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.578488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211212 (E_RNA) where: Base-Base interactions energy: -302.874 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.524 local terms energy: -154.812790 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -360.467314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.467314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.615162 (E_RNA) where: Base-Base interactions energy: -227.605 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.265 local terms energy: -132.745955 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -374.157180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.157180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.411514 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.345 local terms energy: -138.177626 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -318.823053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.823053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.079670 (E_RNA) where: Base-Base interactions energy: -197.242 where: short stacking energy: -94.632 Base-Backbone interact. energy: -0.214 local terms energy: -121.622994 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -630.828859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.828859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.888242 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -192.563 Base-Backbone interact. energy: -0.164 local terms energy: -187.375828 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -620.639241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.639241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.671011 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -187.725 Base-Backbone interact. energy: -1.344 local terms energy: -191.240434 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -618.011165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.011165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245447 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -196.482 Base-Backbone interact. energy: -0.990 local terms energy: -177.813314 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -587.239854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.243102 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -180.076 Base-Backbone interact. energy: -0.004 local terms energy: -188.790764 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -567.473526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.473526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.060672 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -177.130 Base-Backbone interact. energy: -1.388 local terms energy: -171.094534 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -481.112385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.112385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.118401 (E_RNA) where: Base-Base interactions energy: -316.967 where: short stacking energy: -144.148 Base-Backbone interact. energy: -2.452 local terms energy: -161.699226 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -438.963749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.963749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.583327 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.098 local terms energy: -149.018947 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -442.598861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.598861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.843928 (E_RNA) where: Base-Base interactions energy: -299.129 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.157 local terms energy: -143.557542 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -366.951882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.951882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.211436 (E_RNA) where: Base-Base interactions energy: -234.299 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.179 local terms energy: -132.732851 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -331.567684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.567684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.665204 (E_RNA) where: Base-Base interactions energy: -205.731 where: short stacking energy: -110.309 Base-Backbone interact. energy: -1.441 local terms energy: -124.492460 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -630.341129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.341129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.438698 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -183.991 Base-Backbone interact. energy: 0.968 local terms energy: -186.565921 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -625.934985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.934985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.948403 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -199.149 Base-Backbone interact. energy: 0.012 local terms energy: -182.635210 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -613.938140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.938140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.050030 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -196.173 Base-Backbone interact. energy: -0.748 local terms energy: -174.460982 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -588.008359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040436 (E_RNA) where: Base-Base interactions energy: -415.739 where: short stacking energy: -181.329 Base-Backbone interact. energy: -0.001 local terms energy: -172.300147 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -571.458665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.703443 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -176.513 Base-Backbone interact. energy: -1.947 local terms energy: -179.391226 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -503.840307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.840307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.003665 (E_RNA) where: Base-Base interactions energy: -355.777 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.944 local terms energy: -147.282286 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -449.597659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.597659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.744602 (E_RNA) where: Base-Base interactions energy: -299.650 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.844 local terms energy: -149.250848 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -420.851098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.851098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.660824 (E_RNA) where: Base-Base interactions energy: -285.247 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.205 local terms energy: -136.209482 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -349.508143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.508143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.205090 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.299 local terms energy: -133.328214 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -306.737790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.737790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.624726 (E_RNA) where: Base-Base interactions energy: -181.858 where: short stacking energy: -97.921 Base-Backbone interact. energy: -0.465 local terms energy: -125.300989 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -628.709540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.709540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.725014 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -186.733 Base-Backbone interact. energy: -0.060 local terms energy: -192.765820 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -627.040103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.040103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.216169 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -192.718 Base-Backbone interact. energy: -0.676 local terms energy: -183.057354 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -618.190619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.190619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.332286 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -199.454 Base-Backbone interact. energy: -0.013 local terms energy: -183.590249 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -588.365848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.365848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546937 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -178.117 Base-Backbone interact. energy: -0.323 local terms energy: -187.633093 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -554.263811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755195 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.682 local terms energy: -174.744050 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -506.268190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.268190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.584961 (E_RNA) where: Base-Base interactions energy: -344.973 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.318 local terms energy: -161.293637 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -446.716760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.716760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.976599 (E_RNA) where: Base-Base interactions energy: -314.519 where: short stacking energy: -129.943 Base-Backbone interact. energy: 0.130 local terms energy: -132.587901 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -408.525747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.525747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.976607 (E_RNA) where: Base-Base interactions energy: -257.287 where: short stacking energy: -123.231 Base-Backbone interact. energy: 0.249 local terms energy: -151.938055 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -356.210703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.210703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.679610 (E_RNA) where: Base-Base interactions energy: -223.861 where: short stacking energy: -103.403 Base-Backbone interact. energy: -1.086 local terms energy: -131.732328 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -300.979168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.979168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.124573 (E_RNA) where: Base-Base interactions energy: -184.130 where: short stacking energy: -92.813 Base-Backbone interact. energy: 1.571 local terms energy: -118.565559 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -639.502714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.502714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.508834 (E_RNA) where: Base-Base interactions energy: -456.741 where: short stacking energy: -201.366 Base-Backbone interact. energy: -0.876 local terms energy: -181.891804 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -621.628498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.628498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.640244 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -186.247 Base-Backbone interact. energy: -0.475 local terms energy: -181.386297 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -613.700731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.700731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.019350 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -192.723 Base-Backbone interact. energy: -0.040 local terms energy: -186.789130 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -602.915345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029794 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -190.483 Base-Backbone interact. energy: -0.001 local terms energy: -187.613985 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -566.629553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.629553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733730 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.551 local terms energy: -174.541854 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -451.759325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.759325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.785701 (E_RNA) where: Base-Base interactions energy: -301.589 where: short stacking energy: -136.337 Base-Backbone interact. energy: 0.479 local terms energy: -150.675747 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -487.949914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.270623 (E_RNA) where: Base-Base interactions energy: -347.592 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.387 local terms energy: -140.290936 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -388.381239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.381239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.756010 (E_RNA) where: Base-Base interactions energy: -252.817 where: short stacking energy: -112.411 Base-Backbone interact. energy: -0.569 local terms energy: -135.370049 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -366.373295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.373295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.436404 (E_RNA) where: Base-Base interactions energy: -233.099 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.231 local terms energy: -133.106341 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -315.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.340046 (E_RNA) where: Base-Base interactions energy: -181.657 where: short stacking energy: -91.853 Base-Backbone interact. energy: 0.962 local terms energy: -134.644717 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -637.293154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.293154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.303616 (E_RNA) where: Base-Base interactions energy: -447.194 where: short stacking energy: -199.029 Base-Backbone interact. energy: -0.307 local terms energy: -189.802483 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -56.397 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -625.446475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.446475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.621078 (E_RNA) where: Base-Base interactions energy: -453.046 where: short stacking energy: -193.364 Base-Backbone interact. energy: -0.659 local terms energy: -171.916268 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -613.995245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.995245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.119985 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -197.602 Base-Backbone interact. energy: 5.623 local terms energy: -179.027762 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -592.313242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576676 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -185.034 Base-Backbone interact. energy: -0.083 local terms energy: -181.172266 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -577.644725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.644725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898722 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -189.987 Base-Backbone interact. energy: -0.003 local terms energy: -174.434530 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -447.147601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.147601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389419 (E_RNA) where: Base-Base interactions energy: -297.046 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.232 local terms energy: -150.111996 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -479.338627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.338627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701156 (E_RNA) where: Base-Base interactions energy: -334.657 where: short stacking energy: -141.942 Base-Backbone interact. energy: -1.145 local terms energy: -143.898309 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -384.209099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.209099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.581838 (E_RNA) where: Base-Base interactions energy: -254.617 where: short stacking energy: -111.301 Base-Backbone interact. energy: 0.178 local terms energy: -130.142555 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -367.417268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.417268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.447509 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -104.189 Base-Backbone interact. energy: 1.353 local terms energy: -122.897594 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -319.613408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.613408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.854734 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.293 local terms energy: -114.728612 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -628.294865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.294865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.294865 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -196.281 Base-Backbone interact. energy: -0.073 local terms energy: -192.324471 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -624.767243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.767243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.889449 (E_RNA) where: Base-Base interactions energy: -451.192 where: short stacking energy: -192.822 Base-Backbone interact. energy: -0.174 local terms energy: -173.523325 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -615.594057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.594057 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -195.546 Base-Backbone interact. energy: -0.319 local terms energy: -175.919843 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -597.767575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078946 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -194.335 Base-Backbone interact. energy: -0.242 local terms energy: -182.584960 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -569.020073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.436590 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -183.458 Base-Backbone interact. energy: -0.019 local terms energy: -169.752449 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -521.621808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.886091 (E_RNA) where: Base-Base interactions energy: -361.309 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.026 local terms energy: -160.550782 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -435.042123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.042123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.122899 (E_RNA) where: Base-Base interactions energy: -291.060 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.992 local terms energy: -143.070348 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -347.698235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.698235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.773362 (E_RNA) where: Base-Base interactions energy: -209.215 where: short stacking energy: -95.412 Base-Backbone interact. energy: 0.815 local terms energy: -139.373065 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -423.692400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.692400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.732176 (E_RNA) where: Base-Base interactions energy: -291.031 where: short stacking energy: -124.394 Base-Backbone interact. energy: -1.152 local terms energy: -131.548743 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -307.707080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.707080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.785929 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.504 local terms energy: -113.352137 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -633.900315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.900315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.945827 (E_RNA) where: Base-Base interactions energy: -451.142 where: short stacking energy: -197.765 Base-Backbone interact. energy: -0.123 local terms energy: -182.680322 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -625.858507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.858507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.039990 (E_RNA) where: Base-Base interactions energy: -451.475 where: short stacking energy: -200.137 Base-Backbone interact. energy: -0.253 local terms energy: -174.312011 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -621.623488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.623488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.703444 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -191.046 Base-Backbone interact. energy: -2.205 local terms energy: -189.273980 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -573.838605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838605 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -166.025 Base-Backbone interact. energy: 0.280 local terms energy: -176.214037 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -580.249477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249477 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -180.897 Base-Backbone interact. energy: -0.523 local terms energy: -172.572481 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -541.771921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.771921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837899 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.261 local terms energy: -164.015600 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -408.918150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.918150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.980627 (E_RNA) where: Base-Base interactions energy: -268.538 where: short stacking energy: -131.964 Base-Backbone interact. energy: 0.271 local terms energy: -140.714002 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -329.880962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.880962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.919506 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.296 local terms energy: -128.419604 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -415.692358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.692358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.170263 (E_RNA) where: Base-Base interactions energy: -276.185 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.251 local terms energy: -139.733908 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -300.251584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.251584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.334213 (E_RNA) where: Base-Base interactions energy: -189.969 where: short stacking energy: -97.316 Base-Backbone interact. energy: 1.873 local terms energy: -112.238028 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -626.285993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.285993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.344985 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -194.637 Base-Backbone interact. energy: -0.144 local terms energy: -192.413127 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -620.175729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.175729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.232232 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -198.629 Base-Backbone interact. energy: -0.290 local terms energy: -188.546935 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -610.642844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.642844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681505 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -188.255 Base-Backbone interact. energy: -0.586 local terms energy: -175.646689 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -584.504490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.842872 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -186.023 Base-Backbone interact. energy: -0.621 local terms energy: -178.755626 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -565.689491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.689491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811054 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -188.410 Base-Backbone interact. energy: -0.001 local terms energy: -172.935421 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -551.020851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.020851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.658984 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -156.924 Base-Backbone interact. energy: 2.217 local terms energy: -180.115276 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -413.718632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.718632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.761127 (E_RNA) where: Base-Base interactions energy: -281.587 where: short stacking energy: -143.400 Base-Backbone interact. energy: 0.865 local terms energy: -133.039070 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -413.229605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.229605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.349015 (E_RNA) where: Base-Base interactions energy: -265.377 where: short stacking energy: -126.212 Base-Backbone interact. energy: -1.199 local terms energy: -146.772979 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -323.268740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.268740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.641927 (E_RNA) where: Base-Base interactions energy: -194.459 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.836 local terms energy: -128.347063 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -303.511976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.511976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.894115 (E_RNA) where: Base-Base interactions energy: -191.206 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.642 local terms energy: -112.046160 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -631.035547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.035547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.098847 (E_RNA) where: Base-Base interactions energy: -446.747 where: short stacking energy: -193.293 Base-Backbone interact. energy: -1.582 local terms energy: -182.770015 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -618.453325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.456449 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -194.701 Base-Backbone interact. energy: -0.368 local terms energy: -176.556103 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -616.411667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.411667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.416674 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -193.367 Base-Backbone interact. energy: -0.040 local terms energy: -189.900232 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -585.391963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403676 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -188.220 Base-Backbone interact. energy: -0.621 local terms energy: -177.292762 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -554.977745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074107 (E_RNA) where: Base-Base interactions energy: -380.461 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.391 local terms energy: -174.221419 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -544.402366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.574982 (E_RNA) where: Base-Base interactions energy: -374.254 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.143 local terms energy: -170.178497 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -431.604409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.604409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.346982 (E_RNA) where: Base-Base interactions energy: -292.454 where: short stacking energy: -143.337 Base-Backbone interact. energy: -1.049 local terms energy: -138.843466 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -413.320334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.320334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.523575 (E_RNA) where: Base-Base interactions energy: -275.369 where: short stacking energy: -134.661 Base-Backbone interact. energy: -1.330 local terms energy: -136.824605 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -330.898953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.898953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.328302 (E_RNA) where: Base-Base interactions energy: -212.628 where: short stacking energy: -104.960 Base-Backbone interact. energy: -1.240 local terms energy: -117.460260 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -301.176364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.176364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.256433 (E_RNA) where: Base-Base interactions energy: -186.000 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.435 local terms energy: -114.821894 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -628.472811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.472811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.515722 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -191.395 Base-Backbone interact. energy: -0.023 local terms energy: -192.895563 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -623.104356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.104356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.242005 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -198.833 Base-Backbone interact. energy: -1.830 local terms energy: -181.879567 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -620.701280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.701280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.821399 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.423 local terms energy: -188.598447 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -575.159882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.159882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423103 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.977 local terms energy: -178.491266 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -553.076478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.076478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521411 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -177.151 Base-Backbone interact. energy: -0.689 local terms energy: -172.170440 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -563.408526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.408526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434502 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -183.795 Base-Backbone interact. energy: -1.339 local terms energy: -160.968631 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -449.107877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.107877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.183287 (E_RNA) where: Base-Base interactions energy: -301.389 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.283 local terms energy: -147.511619 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -323.047776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.047776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.487935 (E_RNA) where: Base-Base interactions energy: -202.518 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.379 local terms energy: -120.591271 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -375.435967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.435967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.759290 (E_RNA) where: Base-Base interactions energy: -260.220 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.033 local terms energy: -115.506242 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -307.898790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.898790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.077820 (E_RNA) where: Base-Base interactions energy: -189.404 where: short stacking energy: -81.727 Base-Backbone interact. energy: -2.000 local terms energy: -116.674144 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -622.913939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.913939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.272956 (E_RNA) where: Base-Base interactions energy: -439.190 where: short stacking energy: -185.939 Base-Backbone interact. energy: -0.582 local terms energy: -183.500804 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -614.603392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.603392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.730078 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -194.020 Base-Backbone interact. energy: -0.890 local terms energy: -177.863812 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -614.521940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.521940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.703052 (E_RNA) where: Base-Base interactions energy: -438.777 where: short stacking energy: -201.552 Base-Backbone interact. energy: -0.048 local terms energy: -175.878997 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -571.241067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787800 (E_RNA) where: Base-Base interactions energy: -394.067 where: short stacking energy: -185.788 Base-Backbone interact. energy: -1.866 local terms energy: -175.854539 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -567.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356503 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.728 local terms energy: -167.347661 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -552.900691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549560 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -178.510 Base-Backbone interact. energy: -2.804 local terms energy: -156.195466 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -445.906341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.906341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.045284 (E_RNA) where: Base-Base interactions energy: -302.618 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.404 local terms energy: -143.024222 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -354.386864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.386864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.815417 (E_RNA) where: Base-Base interactions energy: -221.556 where: short stacking energy: -104.209 Base-Backbone interact. energy: -1.148 local terms energy: -132.111636 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -335.579442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.579442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.758869 (E_RNA) where: Base-Base interactions energy: -215.068 where: short stacking energy: -93.754 Base-Backbone interact. energy: 0.787 local terms energy: -121.477409 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -319.573939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.573939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631722 (E_RNA) where: Base-Base interactions energy: -211.833 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.491 local terms energy: -107.307101 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -634.496679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.496679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.828743 (E_RNA) where: Base-Base interactions energy: -446.709 where: short stacking energy: -198.804 Base-Backbone interact. energy: -1.081 local terms energy: -187.038432 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -609.512713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.512713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.658646 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -191.440 Base-Backbone interact. energy: -0.322 local terms energy: -176.014500 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -614.753896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.872093 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -202.530 Base-Backbone interact. energy: -0.282 local terms energy: -174.146196 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -54.928 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -574.032992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063710 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.001 local terms energy: -175.142707 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -567.910880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.910880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959025 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -188.711 Base-Backbone interact. energy: -0.501 local terms energy: -173.576527 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -541.929953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071602 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -190.164 Base-Backbone interact. energy: -0.052 local terms energy: -153.625950 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -446.407710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.407710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.804852 (E_RNA) where: Base-Base interactions energy: -299.413 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.657 local terms energy: -146.734722 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -406.667855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.667855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.012373 (E_RNA) where: Base-Base interactions energy: -276.877 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.455 local terms energy: -129.679982 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -417.347697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.347697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.029028 (E_RNA) where: Base-Base interactions energy: -275.380 where: short stacking energy: -133.123 Base-Backbone interact. energy: 0.025 local terms energy: -142.674086 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -37.485 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -318.351780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.351780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.651146 (E_RNA) where: Base-Base interactions energy: -192.999 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.173 local terms energy: -125.479790 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -606.673944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113477 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -187.215 Base-Backbone interact. energy: -0.559 local terms energy: -191.835554 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -611.456919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.456919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.664376 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -194.282 Base-Backbone interact. energy: 0.325 local terms energy: -184.033053 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -620.038187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.048908 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -189.934 Base-Backbone interact. energy: -0.662 local terms energy: -181.642936 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -587.367954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.692307 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -186.817 Base-Backbone interact. energy: -1.378 local terms energy: -178.019710 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -570.721142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.721142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.011581 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -184.267 Base-Backbone interact. energy: -0.061 local terms energy: -186.305067 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -560.590033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590901 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.065 local terms energy: -178.289905 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -460.175481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.175481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.221961 (E_RNA) where: Base-Base interactions energy: -315.366 where: short stacking energy: -142.535 Base-Backbone interact. energy: 1.119 local terms energy: -145.975373 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -393.993174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.993174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.127045 (E_RNA) where: Base-Base interactions energy: -259.281 where: short stacking energy: -131.712 Base-Backbone interact. energy: -1.508 local terms energy: -133.338605 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -361.086188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.303264 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -109.369 Base-Backbone interact. energy: -1.488 local terms energy: -137.579749 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -323.455667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.455667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.632378 (E_RNA) where: Base-Base interactions energy: -205.286 where: short stacking energy: -90.523 Base-Backbone interact. energy: -1.006 local terms energy: -117.340221 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -607.685522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.685522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799742 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -187.784 Base-Backbone interact. energy: 0.074 local terms energy: -181.398475 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -604.902383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032526 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -189.795 Base-Backbone interact. energy: -0.005 local terms energy: -188.224825 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -605.948520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.948520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.164290 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -183.032 Base-Backbone interact. energy: 0.655 local terms energy: -180.742954 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -586.804547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995648 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -184.647 Base-Backbone interact. energy: -0.166 local terms energy: -181.079949 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -576.491328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.016319 (E_RNA) where: Base-Base interactions energy: -400.990 where: short stacking energy: -185.640 Base-Backbone interact. energy: -0.606 local terms energy: -175.420443 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -549.766307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.766307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831929 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -174.496 Base-Backbone interact. energy: 1.540 local terms energy: -169.042039 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -442.802602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.802602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.808997 (E_RNA) where: Base-Base interactions energy: -296.584 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.501 local terms energy: -145.723737 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -384.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.977445 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -108.514 Base-Backbone interact. energy: -1.303 local terms energy: -133.382858 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -326.569655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.569655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.942789 (E_RNA) where: Base-Base interactions energy: -195.072 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.543 local terms energy: -131.327519 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -325.469067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.469067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823622 (E_RNA) where: Base-Base interactions energy: -204.447 where: short stacking energy: -107.077 Base-Backbone interact. energy: 1.000 local terms energy: -122.376304 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -612.492911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.492911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.618231 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -196.362 Base-Backbone interact. energy: -0.483 local terms energy: -188.221734 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -622.019859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.019859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.242950 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -196.730 Base-Backbone interact. energy: -0.314 local terms energy: -183.635741 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -591.288922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424068 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -183.473 Base-Backbone interact. energy: -0.532 local terms energy: -184.055921 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -600.571167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798019 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -180.954 Base-Backbone interact. energy: -0.379 local terms energy: -183.706380 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -564.231133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806901 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -181.611 Base-Backbone interact. energy: -0.153 local terms energy: -167.427988 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -548.775278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009084 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -179.873 Base-Backbone interact. energy: -0.292 local terms energy: -175.498337 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -465.939292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.360909 (E_RNA) where: Base-Base interactions energy: -311.815 where: short stacking energy: -135.685 Base-Backbone interact. energy: -0.584 local terms energy: -153.961443 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -421.857184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.857184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.984112 (E_RNA) where: Base-Base interactions energy: -282.321 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.480 local terms energy: -139.183269 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -318.981055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.981055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.048740 (E_RNA) where: Base-Base interactions energy: -181.985 where: short stacking energy: -90.850 Base-Backbone interact. energy: 0.260 local terms energy: -137.323475 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -311.286214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.286214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.801032 (E_RNA) where: Base-Base interactions energy: -186.635 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.704 local terms energy: -124.462514 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -625.633025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.633025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.777302 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -196.715 Base-Backbone interact. energy: -0.324 local terms energy: -190.069210 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -624.639642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.639642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.859340 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -189.101 Base-Backbone interact. energy: -0.008 local terms energy: -177.483527 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -605.262352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266901 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -190.303 Base-Backbone interact. energy: -0.001 local terms energy: -186.748268 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -607.292605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347539 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -183.494 Base-Backbone interact. energy: -0.140 local terms energy: -182.124163 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -560.197746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487135 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -184.577 Base-Backbone interact. energy: -0.017 local terms energy: -178.092362 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -486.660514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.660514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.069612 (E_RNA) where: Base-Base interactions energy: -338.441 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.653 local terms energy: -147.975241 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -542.907236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.972295 (E_RNA) where: Base-Base interactions energy: -360.474 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.319 local terms energy: -182.179367 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -414.569979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.569979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.657723 (E_RNA) where: Base-Base interactions energy: -279.920 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.081 local terms energy: -134.656729 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -319.688014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.688014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.831324 (E_RNA) where: Base-Base interactions energy: -203.399 where: short stacking energy: -99.726 Base-Backbone interact. energy: 1.433 local terms energy: -117.865094 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -349.566214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.566214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.640466 (E_RNA) where: Base-Base interactions energy: -213.177 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.800 local terms energy: -135.663238 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -628.061529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.061529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.187337 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -191.890 Base-Backbone interact. energy: -0.692 local terms energy: -180.733635 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -613.805156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.805156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.806075 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -198.400 Base-Backbone interact. energy: -0.832 local terms energy: -185.047314 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -608.934695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.934695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.963595 (E_RNA) where: Base-Base interactions energy: -415.797 where: short stacking energy: -176.155 Base-Backbone interact. energy: -0.083 local terms energy: -193.083686 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -592.409540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.409540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826067 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -180.247 Base-Backbone interact. energy: -0.020 local terms energy: -181.976161 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -574.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449197 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -179.761 Base-Backbone interact. energy: -0.961 local terms energy: -177.995890 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -451.889647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.889647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.077193 (E_RNA) where: Base-Base interactions energy: -299.081 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.217 local terms energy: -152.779478 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -549.945016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326886 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -172.208773 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -393.810542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.810542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.844343 (E_RNA) where: Base-Base interactions energy: -257.490 where: short stacking energy: -125.956 Base-Backbone interact. energy: -1.875 local terms energy: -134.479192 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -320.368152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.368152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.113562 (E_RNA) where: Base-Base interactions energy: -194.196 where: short stacking energy: -98.616 Base-Backbone interact. energy: 2.084 local terms energy: -129.001619 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -314.998654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.106005 (E_RNA) where: Base-Base interactions energy: -198.946 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.649 local terms energy: -115.511117 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -636.901444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.901444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.047366 (E_RNA) where: Base-Base interactions energy: -449.262 where: short stacking energy: -190.952 Base-Backbone interact. energy: -0.378 local terms energy: -187.407466 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -621.347813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.347813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.470894 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -202.599 Base-Backbone interact. energy: -0.628 local terms energy: -181.878864 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -602.258584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330620 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.189 local terms energy: -173.225486 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -586.340518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504363 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.007 local terms energy: -168.978315 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -570.769535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.769535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127414 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -183.395 Base-Backbone interact. energy: -0.618 local terms energy: -166.670312 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -561.050311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.050311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.150785 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -189.106 Base-Backbone interact. energy: 0.906 local terms energy: -175.715887 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -449.045952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.045952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.054846 (E_RNA) where: Base-Base interactions energy: -295.208 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.598 local terms energy: -153.248930 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -373.075957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.075957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.238628 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.627 local terms energy: -126.482149 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -325.447703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.447703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.509761 (E_RNA) where: Base-Base interactions energy: -199.527 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.193 local terms energy: -125.790188 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -327.155138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.155138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.565072 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -98.741 Base-Backbone interact. energy: 0.202 local terms energy: -119.544002 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -639.582308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.582308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.615411 (E_RNA) where: Base-Base interactions energy: -450.951 where: short stacking energy: -194.870 Base-Backbone interact. energy: -0.314 local terms energy: -188.350368 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -615.682515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.682515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769982 (E_RNA) where: Base-Base interactions energy: -441.519 where: short stacking energy: -199.043 Base-Backbone interact. energy: -0.692 local terms energy: -173.559765 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -581.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956219 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -182.747 Base-Backbone interact. energy: -0.569 local terms energy: -181.446974 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -608.078450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164311 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -179.865 Base-Backbone interact. energy: -0.355 local terms energy: -186.037400 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -578.272110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586283 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.212 local terms energy: -164.674533 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -565.503486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669149 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -180.179 Base-Backbone interact. energy: -1.288 local terms energy: -172.382352 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -422.740089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.740089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.178073 (E_RNA) where: Base-Base interactions energy: -280.179 where: short stacking energy: -127.326 Base-Backbone interact. energy: -0.574 local terms energy: -142.425107 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -417.648790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.648790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.749075 (E_RNA) where: Base-Base interactions energy: -274.371 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.120 local terms energy: -143.258398 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -324.029290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.133031 (E_RNA) where: Base-Base interactions energy: -214.107 where: short stacking energy: -89.493 Base-Backbone interact. energy: -3.444 local terms energy: -106.582436 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -320.622773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.622773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.823934 (E_RNA) where: Base-Base interactions energy: -190.574 where: short stacking energy: -97.681 Base-Backbone interact. energy: -1.713 local terms energy: -128.537859 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -632.658647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.658647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.801875 (E_RNA) where: Base-Base interactions energy: -451.804 where: short stacking energy: -203.148 Base-Backbone interact. energy: -1.031 local terms energy: -179.966623 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -600.903651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031462 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -196.351 Base-Backbone interact. energy: -0.725 local terms energy: -190.913830 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -600.708264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881507 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -187.649 Base-Backbone interact. energy: -1.375 local terms energy: -178.336747 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -568.010982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499474 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -173.138 Base-Backbone interact. energy: 1.273 local terms energy: -174.679540 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -607.573011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689764 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -178.512 Base-Backbone interact. energy: -0.056 local terms energy: -182.802572 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -554.306498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.306498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667977 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -185.488 Base-Backbone interact. energy: -0.423 local terms energy: -170.844057 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -457.153148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.379635 (E_RNA) where: Base-Base interactions energy: -314.351 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.384 local terms energy: -142.644555 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -432.614239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.614239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.899117 (E_RNA) where: Base-Base interactions energy: -295.343 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.160 local terms energy: -137.396436 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -316.435894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.435894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.748176 (E_RNA) where: Base-Base interactions energy: -191.573 where: short stacking energy: -78.953 Base-Backbone interact. energy: -0.146 local terms energy: -125.028981 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -321.480808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.480808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.490761 (E_RNA) where: Base-Base interactions energy: -211.079 where: short stacking energy: -94.415 Base-Backbone interact. energy: 0.557 local terms energy: -110.968287 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -625.642016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.642016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.692199 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -199.575 Base-Backbone interact. energy: -0.560 local terms energy: -198.082747 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -628.427470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.427470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.867142 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -189.430 Base-Backbone interact. energy: -1.406 local terms energy: -190.023528 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -597.396937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641470 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -177.917 Base-Backbone interact. energy: -0.019 local terms energy: -184.678589 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -574.475358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510904 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -182.749 Base-Backbone interact. energy: -0.793 local terms energy: -178.331332 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -565.938814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.938814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119617 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -183.342 Base-Backbone interact. energy: -1.381 local terms energy: -169.995267 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -599.652944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.652944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.815534 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -196.267 Base-Backbone interact. energy: -0.221 local terms energy: -173.363147 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -425.037664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.037664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.212003 (E_RNA) where: Base-Base interactions energy: -285.613 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.958 local terms energy: -138.641371 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -423.448355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.448355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.174815 (E_RNA) where: Base-Base interactions energy: -274.717 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.167 local terms energy: -149.290761 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.726 (S_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: 122 Temperature: 1.300000 Total energy: -325.702724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.702724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.913953 (E_RNA) where: Base-Base interactions energy: -200.416 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.558 local terms energy: -124.940338 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -303.131010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.131010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.228617 (E_RNA) where: Base-Base interactions energy: -186.140 where: short stacking energy: -94.365 Base-Backbone interact. energy: -0.283 local terms energy: -116.806160 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -611.499130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.518640 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -194.112 Base-Backbone interact. energy: -0.227 local terms energy: -191.549187 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -619.507162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.507162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.600176 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -200.602 Base-Backbone interact. energy: -1.079 local terms energy: -179.322452 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -602.005258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170730 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -194.030 Base-Backbone interact. energy: -0.190 local terms energy: -176.466365 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -578.820926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850804 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -185.721 Base-Backbone interact. energy: -0.988 local terms energy: -176.568566 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -565.795183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.795183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.038397 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -178.458 Base-Backbone interact. energy: -1.508 local terms energy: -174.583031 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -583.053405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.053405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235431 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.009 local terms energy: -180.224578 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -446.306506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.306506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.488822 (E_RNA) where: Base-Base interactions energy: -316.000 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.330 local terms energy: -130.158103 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -411.558439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.558439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.610503 (E_RNA) where: Base-Base interactions energy: -266.555 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.240 local terms energy: -144.815439 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -332.930364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.930364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.969738 (E_RNA) where: Base-Base interactions energy: -198.981 where: short stacking energy: -110.505 Base-Backbone interact. energy: -0.366 local terms energy: -133.623097 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -309.327723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.327723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.735745 (E_RNA) where: Base-Base interactions energy: -189.680 where: short stacking energy: -108.932 Base-Backbone interact. energy: -1.024 local terms energy: -119.031496 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -629.024595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.024595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.024595 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -189.346 Base-Backbone interact. energy: -0.282 local terms energy: -189.350595 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -596.141288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173522 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -192.987 Base-Backbone interact. energy: -0.032 local terms energy: -174.668016 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -590.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675512 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -185.027 Base-Backbone interact. energy: -0.086 local terms energy: -186.124958 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -604.419551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.419551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771958 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -180.422 Base-Backbone interact. energy: -0.965 local terms energy: -181.106362 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -585.544006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544006 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.117 local terms energy: -174.241378 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -568.731044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.808541 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -189.824 Base-Backbone interact. energy: -0.001 local terms energy: -172.057118 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -421.947695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.947695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.102298 (E_RNA) where: Base-Base interactions energy: -278.876 where: short stacking energy: -143.968 Base-Backbone interact. energy: 2.034 local terms energy: -145.260450 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -420.156375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.156375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.638145 (E_RNA) where: Base-Base interactions energy: -281.044 where: short stacking energy: -126.276 Base-Backbone interact. energy: -0.566 local terms energy: -139.028165 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -312.343487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.343487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.702027 (E_RNA) where: Base-Base interactions energy: -196.519 where: short stacking energy: -116.395 Base-Backbone interact. energy: 1.317 local terms energy: -117.500360 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -312.964825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.964825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.977825 (E_RNA) where: Base-Base interactions energy: -198.933 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.875 local terms energy: -113.170098 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -619.974870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.974870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.004949 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.457 local terms energy: -185.576109 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -609.870242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426061 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -181.768 Base-Backbone interact. energy: -0.002 local terms energy: -186.462660 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -578.166821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214387 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -181.724 Base-Backbone interact. energy: -0.766 local terms energy: -181.580297 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -603.321202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.321202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.731277 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -167.300 Base-Backbone interact. energy: -1.157 local terms energy: -178.607435 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -576.479337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479400 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.003 local terms energy: -180.466915 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -538.185006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686302 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.314 local terms energy: -154.817970 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -418.216959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.216959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.626908 (E_RNA) where: Base-Base interactions energy: -277.051 where: short stacking energy: -131.533 Base-Backbone interact. energy: -1.443 local terms energy: -140.132494 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -433.274361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.274361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.317004 (E_RNA) where: Base-Base interactions energy: -287.826 where: short stacking energy: -131.312 Base-Backbone interact. energy: -2.058 local terms energy: -143.433782 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -309.518511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.518511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.882849 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -95.719 Base-Backbone interact. energy: 0.447 local terms energy: -113.933910 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -309.089214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.089214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.195302 (E_RNA) where: Base-Base interactions energy: -214.886 where: short stacking energy: -93.738 Base-Backbone interact. energy: 1.207 local terms energy: -95.515968 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -620.227320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.227320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.480662 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -196.396 Base-Backbone interact. energy: -1.549 local terms energy: -199.323528 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -630.320798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.320798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.325747 (E_RNA) where: Base-Base interactions energy: -451.755 where: short stacking energy: -193.404 Base-Backbone interact. energy: -0.512 local terms energy: -178.059486 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -594.787671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880603 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -182.369 Base-Backbone interact. energy: -0.713 local terms energy: -185.681321 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -575.424949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480396 (E_RNA) where: Base-Base interactions energy: -389.641 where: short stacking energy: -178.394 Base-Backbone interact. energy: -0.006 local terms energy: -185.833454 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -590.121980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581258 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.002 local terms energy: -174.705216 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -565.809476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981764 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -169.928 Base-Backbone interact. energy: -1.515 local terms energy: -167.132794 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -419.336524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.336524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.452971 (E_RNA) where: Base-Base interactions energy: -276.123 where: short stacking energy: -121.032 Base-Backbone interact. energy: -1.641 local terms energy: -141.688643 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -445.750263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.750263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.848065 (E_RNA) where: Base-Base interactions energy: -305.346 where: short stacking energy: -136.184 Base-Backbone interact. energy: 0.193 local terms energy: -140.695267 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -322.622292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.622292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.949333 (E_RNA) where: Base-Base interactions energy: -203.396 where: short stacking energy: -105.247 Base-Backbone interact. energy: -1.435 local terms energy: -118.119235 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -387.324483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.324483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.440231 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -125.214 Base-Backbone interact. energy: -0.609 local terms energy: -123.925408 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -621.814599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.814599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.184232 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -189.746 Base-Backbone interact. energy: -0.005 local terms energy: -194.972224 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -610.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.773359 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -180.480 Base-Backbone interact. energy: -1.377 local terms energy: -186.889966 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -619.148301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.148301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.438606 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -195.275 Base-Backbone interact. energy: 1.295 local terms energy: -178.994407 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -598.576764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715067 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -187.113 Base-Backbone interact. energy: -0.289 local terms energy: -182.949664 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -54.498 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -580.682639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.764038 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -177.098 Base-Backbone interact. energy: -1.099 local terms energy: -185.896236 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -559.393239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503692 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -184.447 Base-Backbone interact. energy: -0.033 local terms energy: -167.778767 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -440.105182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.105182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.209298 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -117.625 Base-Backbone interact. energy: -1.544 local terms energy: -151.358053 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -433.231731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.231731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.650368 (E_RNA) where: Base-Base interactions energy: -287.462 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.591 local terms energy: -145.597214 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -367.930734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.930734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.960648 (E_RNA) where: Base-Base interactions energy: -233.578 where: short stacking energy: -104.940 Base-Backbone interact. energy: -1.112 local terms energy: -133.269941 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -369.189542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.189542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.421722 (E_RNA) where: Base-Base interactions energy: -238.968 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.803 local terms energy: -129.650762 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -624.308519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.308519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.566074 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -190.501 Base-Backbone interact. energy: -0.397 local terms energy: -189.366921 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -610.041909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.041909 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -185.276 Base-Backbone interact. energy: -0.481 local terms energy: -192.877784 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -611.105460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.146122 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -190.421 Base-Backbone interact. energy: -0.467 local terms energy: -174.567122 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -606.708953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.772789 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -191.231 Base-Backbone interact. energy: 0.213 local terms energy: -178.198969 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -554.906001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111413 (E_RNA) where: Base-Base interactions energy: -382.592 where: short stacking energy: -173.983 Base-Backbone interact. energy: -0.001 local terms energy: -172.518161 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -576.623074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655684 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.171 local terms energy: -173.877691 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -443.811220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.811220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.885561 (E_RNA) where: Base-Base interactions energy: -292.871 where: short stacking energy: -138.709 Base-Backbone interact. energy: -2.181 local terms energy: -148.833444 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -438.174942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.174942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.283138 (E_RNA) where: Base-Base interactions energy: -307.542 where: short stacking energy: -125.013 Base-Backbone interact. energy: -0.757 local terms energy: -129.984396 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -345.191261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.191261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.417092 (E_RNA) where: Base-Base interactions energy: -212.054 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.586 local terms energy: -132.778013 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -307.787243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.787243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.805555 (E_RNA) where: Base-Base interactions energy: -186.955 where: short stacking energy: -91.920 Base-Backbone interact. energy: 0.685 local terms energy: -121.534810 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -630.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.683362 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -195.148 Base-Backbone interact. energy: -0.120 local terms energy: -193.752891 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -621.059702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.059702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.132211 (E_RNA) where: Base-Base interactions energy: -440.012 where: short stacking energy: -198.145 Base-Backbone interact. energy: -0.594 local terms energy: -180.527044 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -594.624216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901369 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -197.938 Base-Backbone interact. energy: -1.136 local terms energy: -177.648029 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -619.599431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.599431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.726496 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -198.345 Base-Backbone interact. energy: -0.075 local terms energy: -186.209481 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -552.739620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946357 (E_RNA) where: Base-Base interactions energy: -383.237 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.465 local terms energy: -169.243859 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -557.769503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909414 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -175.828 Base-Backbone interact. energy: -0.522 local terms energy: -169.928152 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -470.182623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.182623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.621487 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -156.928 Base-Backbone interact. energy: 0.193 local terms energy: -153.239301 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -433.972297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.972297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.199787 (E_RNA) where: Base-Base interactions energy: -285.478 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.414 local terms energy: -148.308421 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -400.067947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.067947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.386336 (E_RNA) where: Base-Base interactions energy: -271.546 where: short stacking energy: -125.479 Base-Backbone interact. energy: -1.012 local terms energy: -127.828665 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -287.643416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.643416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.972680 (E_RNA) where: Base-Base interactions energy: -185.499 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.880 local terms energy: -101.594188 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -627.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.691363 (E_RNA) where: Base-Base interactions energy: -444.746 where: short stacking energy: -201.058 Base-Backbone interact. energy: -0.663 local terms energy: -182.282577 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -606.446675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500510 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -189.584 Base-Backbone interact. energy: -0.575 local terms energy: -179.043308 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -611.961433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.961433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.136531 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -196.189 Base-Backbone interact. energy: -0.019 local terms energy: -174.196885 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -56.168 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -584.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.435751 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -183.557 Base-Backbone interact. energy: -0.289 local terms energy: -179.557657 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -566.481788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.481788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757562 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -177.568 Base-Backbone interact. energy: -0.410 local terms energy: -178.107945 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -530.805308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045848 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.118 local terms energy: -171.502301 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -451.273984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.273984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.600998 (E_RNA) where: Base-Base interactions energy: -303.426 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.477 local terms energy: -147.698117 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -396.599159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.599159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.609091 (E_RNA) where: Base-Base interactions energy: -267.214 where: short stacking energy: -113.258 Base-Backbone interact. energy: -2.337 local terms energy: -127.057842 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -328.341196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.341196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.560973 (E_RNA) where: Base-Base interactions energy: -213.246 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.339 local terms energy: -114.976439 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -294.330713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.330713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.813473 (E_RNA) where: Base-Base interactions energy: -198.961 where: short stacking energy: -98.738 Base-Backbone interact. energy: -0.208 local terms energy: -95.644390 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -628.831054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.831054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.272271 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -198.086 Base-Backbone interact. energy: -0.558 local terms energy: -196.677587 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -623.882972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.882972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.020247 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -203.673 Base-Backbone interact. energy: -0.258 local terms energy: -187.478727 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -601.172994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336754 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -181.373 Base-Backbone interact. energy: -0.583 local terms energy: -172.297412 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -587.346247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493047 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -189.266 Base-Backbone interact. energy: -1.221 local terms energy: -174.005758 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -547.271340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304381 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -172.711 Base-Backbone interact. energy: 0.726 local terms energy: -166.634975 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -507.465163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.636022 (E_RNA) where: Base-Base interactions energy: -349.960 where: short stacking energy: -154.918 Base-Backbone interact. energy: 2.665 local terms energy: -160.341190 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -452.304825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.304825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.342426 (E_RNA) where: Base-Base interactions energy: -299.965 where: short stacking energy: -137.984 Base-Backbone interact. energy: -1.213 local terms energy: -151.164595 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -450.882270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.882270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.241413 (E_RNA) where: Base-Base interactions energy: -301.274 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.604 local terms energy: -149.364069 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -346.544597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.544597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.742369 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -121.193 Base-Backbone interact. energy: -0.391 local terms energy: -123.505087 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -311.346244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.346244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.389541 (E_RNA) where: Base-Base interactions energy: -219.494 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.228 local terms energy: -92.667565 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -634.083132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.083132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.165748 (E_RNA) where: Base-Base interactions energy: -449.056 where: short stacking energy: -201.087 Base-Backbone interact. energy: -0.629 local terms energy: -184.481643 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -613.993577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.993577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.072720 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -181.827 Base-Backbone interact. energy: 0.422 local terms energy: -177.740766 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -625.791570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.791570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.845615 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -192.778 Base-Backbone interact. energy: -1.291 local terms energy: -177.558639 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -583.041945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.041945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221194 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -185.630 Base-Backbone interact. energy: 0.304 local terms energy: -179.965094 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -559.265431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374133 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -181.989 Base-Backbone interact. energy: -0.001 local terms energy: -164.030060 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -544.753997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873946 (E_RNA) where: Base-Base interactions energy: -383.787 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.404 local terms energy: -160.683459 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -460.852474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.852474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870122 (E_RNA) where: Base-Base interactions energy: -314.245 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.228 local terms energy: -146.396576 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -439.625042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.625042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.896855 (E_RNA) where: Base-Base interactions energy: -289.657 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.170 local terms energy: -150.069497 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -380.347031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.347031 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -113.006 Base-Backbone interact. energy: -0.941 local terms energy: -129.284471 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -337.463229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.463229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.661974 (E_RNA) where: Base-Base interactions energy: -229.214 where: short stacking energy: -100.799 Base-Backbone interact. energy: 0.600 local terms energy: -109.047669 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -629.752492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.752492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.975714 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -187.728 Base-Backbone interact. energy: -0.529 local terms energy: -188.884206 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -624.186095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.186095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.228841 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -195.084 Base-Backbone interact. energy: -0.302 local terms energy: -180.209769 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -615.475557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.475557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.593229 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -193.128 Base-Backbone interact. energy: -1.069 local terms energy: -187.100264 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -591.219098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.219098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219098 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -192.999 Base-Backbone interact. energy: -0.230 local terms energy: -184.112591 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -573.708700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.913973 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.139 local terms energy: -178.599769 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -548.478507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.478507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249845 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.049 local terms energy: -159.209772 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -479.058467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.058467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.420711 (E_RNA) where: Base-Base interactions energy: -319.696 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.108 local terms energy: -159.616984 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -395.813970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.813970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.175021 (E_RNA) where: Base-Base interactions energy: -260.035 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.052 local terms energy: -136.087892 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -328.857873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.857873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.930878 (E_RNA) where: Base-Base interactions energy: -215.492 where: short stacking energy: -104.671 Base-Backbone interact. energy: 1.449 local terms energy: -114.887847 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -318.546671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.546671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.648395 (E_RNA) where: Base-Base interactions energy: -206.750 where: short stacking energy: -103.263 Base-Backbone interact. energy: 1.363 local terms energy: -113.261016 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -625.135761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.142086 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -179.523 Base-Backbone interact. energy: 0.107 local terms energy: -191.201171 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -624.311227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.311227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.317088 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -194.823 Base-Backbone interact. energy: -0.838 local terms energy: -180.530789 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -593.835581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855088 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -194.739 Base-Backbone interact. energy: -0.221 local terms energy: -173.666351 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -604.738584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820374 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.048 local terms energy: -172.082831 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -556.581376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.581376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851826 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.858 local terms energy: -159.599880 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -551.635149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.635149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043984 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.054 local terms energy: -176.852398 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -479.198320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.198320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.691989 (E_RNA) where: Base-Base interactions energy: -319.624 where: short stacking energy: -130.783 Base-Backbone interact. energy: -1.128 local terms energy: -158.939672 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -397.727878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.727878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.990781 (E_RNA) where: Base-Base interactions energy: -265.713 where: short stacking energy: -112.928 Base-Backbone interact. energy: 2.581 local terms energy: -134.858404 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -354.671826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.671826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.876863 (E_RNA) where: Base-Base interactions energy: -231.930 where: short stacking energy: -110.922 Base-Backbone interact. energy: -1.305 local terms energy: -121.642045 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -314.768760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.768760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.632938 (E_RNA) where: Base-Base interactions energy: -195.259 where: short stacking energy: -93.580 Base-Backbone interact. energy: -0.534 local terms energy: -119.839481 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -629.429390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.429390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.484517 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -192.846 Base-Backbone interact. energy: -0.905 local terms energy: -189.986718 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -619.654032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.654032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.738005 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -190.005 Base-Backbone interact. energy: -0.632 local terms energy: -188.566081 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -590.408941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500409 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -183.701 Base-Backbone interact. energy: -0.012 local terms energy: -183.075140 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -610.192057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.192057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.331239 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -195.501 Base-Backbone interact. energy: -0.011 local terms energy: -177.483735 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -565.911381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.069701 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -186.837 Base-Backbone interact. energy: -0.091 local terms energy: -171.764892 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -570.276661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484741 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -183.152 Base-Backbone interact. energy: -1.062 local terms energy: -168.115733 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -493.352576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.352576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.876308 (E_RNA) where: Base-Base interactions energy: -333.395 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.878 local terms energy: -159.603043 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -411.154455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.186734 (E_RNA) where: Base-Base interactions energy: -272.276 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.653 local terms energy: -138.257295 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -317.342172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.342172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.776836 (E_RNA) where: Base-Base interactions energy: -192.223 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.453 local terms energy: -125.101050 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -294.732409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.732409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.057015 (E_RNA) where: Base-Base interactions energy: -187.997 where: short stacking energy: -86.186 Base-Backbone interact. energy: -0.666 local terms energy: -106.393855 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -636.793021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.793021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.793021 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -196.579 Base-Backbone interact. energy: -0.186 local terms energy: -189.647361 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -55.259 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -618.136063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.136063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.171224 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -191.521 Base-Backbone interact. energy: -0.019 local terms energy: -180.780909 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -607.520986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.569189 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -189.823 Base-Backbone interact. energy: -1.346 local terms energy: -185.987206 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -591.351211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.413483 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -175.942 Base-Backbone interact. energy: -0.005 local terms energy: -183.645831 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -565.131827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.131827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299484 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.020 local terms energy: -171.787547 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -546.212522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.212522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669716 (E_RNA) where: Base-Base interactions energy: -372.023 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.046 local terms energy: -174.600147 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -444.108214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.108214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.250448 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -138.521 Base-Backbone interact. energy: -2.180 local terms energy: -148.946127 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -400.145666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.145666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.167241 (E_RNA) where: Base-Base interactions energy: -264.754 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.384 local terms energy: -135.028414 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -318.479274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.762658 (E_RNA) where: Base-Base interactions energy: -193.269 where: short stacking energy: -101.708 Base-Backbone interact. energy: 0.244 local terms energy: -125.736835 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -303.840079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.840079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.984123 (E_RNA) where: Base-Base interactions energy: -185.642 where: short stacking energy: -101.372 Base-Backbone interact. energy: -0.353 local terms energy: -117.988929 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -632.207528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.207528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.330106 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -196.923 Base-Backbone interact. energy: -0.340 local terms energy: -192.463782 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -614.267092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.267092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.452150 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -187.749 Base-Backbone interact. energy: -0.463 local terms energy: -183.689434 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -605.512708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.647322 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -193.807 Base-Backbone interact. energy: -0.024 local terms energy: -167.165265 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -567.945440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160499 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -181.940 Base-Backbone interact. energy: -0.299 local terms energy: -170.135272 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -568.496595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528257 (E_RNA) where: Base-Base interactions energy: -392.408 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.239 local terms energy: -175.881502 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -513.596963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.596963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.710732 (E_RNA) where: Base-Base interactions energy: -354.195 where: short stacking energy: -169.009 Base-Backbone interact. energy: 2.462 local terms energy: -161.977173 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -432.830557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.830557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.899314 (E_RNA) where: Base-Base interactions energy: -286.260 where: short stacking energy: -122.019 Base-Backbone interact. energy: -1.946 local terms energy: -144.692947 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -403.254561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.254561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.353312 (E_RNA) where: Base-Base interactions energy: -264.183 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.213 local terms energy: -138.957196 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -334.286493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.286493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.724021 (E_RNA) where: Base-Base interactions energy: -208.410 where: short stacking energy: -106.004 Base-Backbone interact. energy: -1.747 local terms energy: -124.567231 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -344.175586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.175586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.573970 (E_RNA) where: Base-Base interactions energy: -219.053 where: short stacking energy: -116.960 Base-Backbone interact. energy: 0.026 local terms energy: -125.547256 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -621.118639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.118639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.156819 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -197.643 Base-Backbone interact. energy: -0.094 local terms energy: -196.566123 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -610.984579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.984579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.013017 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -185.162 Base-Backbone interact. energy: -0.464 local terms energy: -182.422434 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -622.790964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.790964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.913810 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -192.253 Base-Backbone interact. energy: -0.639 local terms energy: -185.065055 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -571.809832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821744 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -187.475 Base-Backbone interact. energy: -0.318 local terms energy: -172.239646 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -570.704065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.704065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.871939 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.777 local terms energy: -181.860573 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -478.196125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.647731 (E_RNA) where: Base-Base interactions energy: -317.496 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.229 local terms energy: -160.923283 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -418.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.963659 (E_RNA) where: Base-Base interactions energy: -281.008 where: short stacking energy: -125.463 Base-Backbone interact. energy: 0.389 local terms energy: -138.345184 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -409.517943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.517943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.906351 (E_RNA) where: Base-Base interactions energy: -283.455 where: short stacking energy: -128.925 Base-Backbone interact. energy: -0.223 local terms energy: -126.229037 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -360.904775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.904775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.300453 (E_RNA) where: Base-Base interactions energy: -229.765 where: short stacking energy: -105.680 Base-Backbone interact. energy: -1.201 local terms energy: -130.334867 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -325.200612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.200612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.873280 (E_RNA) where: Base-Base interactions energy: -206.707 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.408 local terms energy: -118.758647 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -612.941184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.941184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.667697 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -195.593 Base-Backbone interact. energy: -0.114 local terms energy: -179.478403 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -624.761314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.761314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.853566 (E_RNA) where: Base-Base interactions energy: -443.264 where: short stacking energy: -193.124 Base-Backbone interact. energy: 0.233 local terms energy: -181.822948 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -609.042907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.042907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092081 (E_RNA) where: Base-Base interactions energy: -444.908 where: short stacking energy: -198.426 Base-Backbone interact. energy: -1.033 local terms energy: -163.150974 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -581.842462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.062197 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.035 local terms energy: -181.321006 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -567.055854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115368 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -183.409 Base-Backbone interact. energy: -0.254 local terms energy: -173.541865 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -504.224328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.224328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.568249 (E_RNA) where: Base-Base interactions energy: -343.620 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.763 local terms energy: -160.184974 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -438.698569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.698569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.868217 (E_RNA) where: Base-Base interactions energy: -296.224 where: short stacking energy: -132.054 Base-Backbone interact. energy: -2.314 local terms energy: -140.330823 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -423.037398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.037398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.498535 (E_RNA) where: Base-Base interactions energy: -286.290 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.830 local terms energy: -136.378888 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -347.399596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.399596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.537068 (E_RNA) where: Base-Base interactions energy: -217.074 where: short stacking energy: -109.700 Base-Backbone interact. energy: -0.422 local terms energy: -130.040833 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -320.543627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.543627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.929818 (E_RNA) where: Base-Base interactions energy: -209.564 where: short stacking energy: -87.742 Base-Backbone interact. energy: 0.342 local terms energy: -111.708212 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -629.897332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.897332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.086543 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.487 local terms energy: -189.573713 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -56.042 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -615.153098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.177569 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -189.482 Base-Backbone interact. energy: -0.001 local terms energy: -181.494271 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -613.838661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.838661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.879103 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -184.243 Base-Backbone interact. energy: -1.186 local terms energy: -181.779793 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -576.335425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.335425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679231 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -181.461 Base-Backbone interact. energy: -0.001 local terms energy: -163.255481 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -566.447094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.447094 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.597 local terms energy: -182.661442 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -546.521647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.521647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832405 (E_RNA) where: Base-Base interactions energy: -375.123 where: short stacking energy: -178.306 Base-Backbone interact. energy: -0.005 local terms energy: -171.704224 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -425.194853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.194853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.222599 (E_RNA) where: Base-Base interactions energy: -283.951 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.168 local terms energy: -141.103823 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -398.646480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.646480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.236710 (E_RNA) where: Base-Base interactions energy: -272.658 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.062 local terms energy: -126.517126 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -337.403880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.403880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.795998 (E_RNA) where: Base-Base interactions energy: -226.509 where: short stacking energy: -110.489 Base-Backbone interact. energy: 1.470 local terms energy: -112.756866 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -337.044237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.044237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.258700 (E_RNA) where: Base-Base interactions energy: -213.975 where: short stacking energy: -91.881 Base-Backbone interact. energy: -0.087 local terms energy: -123.196178 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -635.237838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.237838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.239549 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -192.930 Base-Backbone interact. energy: -0.676 local terms energy: -193.759616 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -621.137913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.137913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.526671 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -193.253 Base-Backbone interact. energy: -0.588 local terms energy: -186.946579 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -621.429384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.429384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.465219 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -197.547 Base-Backbone interact. energy: -0.433 local terms energy: -187.485138 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -573.353558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.360934 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.544 local terms energy: -178.327957 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -553.357158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.357158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637426 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -194.476 Base-Backbone interact. energy: -0.796 local terms energy: -165.851120 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -532.761683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.862031 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -155.818 Base-Backbone interact. energy: -1.161 local terms energy: -154.848348 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -435.931110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.931110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.066222 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.508 local terms energy: -130.908367 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -368.026281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.026281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.130476 (E_RNA) where: Base-Base interactions energy: -231.898 where: short stacking energy: -111.609 Base-Backbone interact. energy: -0.093 local terms energy: -136.139866 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -427.960670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.960670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.004444 (E_RNA) where: Base-Base interactions energy: -287.706 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.527 local terms energy: -139.771266 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -304.058418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.058418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.308205 (E_RNA) where: Base-Base interactions energy: -188.228 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.213 local terms energy: -115.867035 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -638.292529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.292529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.300094 (E_RNA) where: Base-Base interactions energy: -449.876 where: short stacking energy: -210.932 Base-Backbone interact. energy: -0.559 local terms energy: -187.864320 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -625.025263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.025263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.258890 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.930 local terms energy: -187.430187 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -587.738843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.738843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.793930 (E_RNA) where: Base-Base interactions energy: -415.587 where: short stacking energy: -184.636 Base-Backbone interact. energy: -0.577 local terms energy: -171.630186 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -602.045761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.045761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508798 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -197.786 Base-Backbone interact. energy: -0.068 local terms energy: -172.551629 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -572.274907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443497 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -183.279 Base-Backbone interact. energy: -0.065 local terms energy: -177.325526 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -539.558723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.944476 (E_RNA) where: Base-Base interactions energy: -368.732 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.167 local terms energy: -171.045664 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -444.409319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.409319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.830118 (E_RNA) where: Base-Base interactions energy: -296.211 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.288 local terms energy: -148.331254 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -397.937428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.937428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.299384 (E_RNA) where: Base-Base interactions energy: -276.501 where: short stacking energy: -122.066 Base-Backbone interact. energy: -1.634 local terms energy: -120.164812 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -349.684315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.684315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.311351 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.198 local terms energy: -115.396484 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -311.681683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.681683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.394876 (E_RNA) where: Base-Base interactions energy: -198.052 where: short stacking energy: -86.599 Base-Backbone interact. energy: -0.113 local terms energy: -114.230228 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.713 (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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -638.648733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.648733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.886425 (E_RNA) where: Base-Base interactions energy: -453.704 where: short stacking energy: -198.121 Base-Backbone interact. energy: -0.077 local terms energy: -185.104818 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -621.635316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.635316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.867231 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -192.987 Base-Backbone interact. energy: -1.178 local terms energy: -183.860973 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -586.214095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.214095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322670 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -185.839 Base-Backbone interact. energy: -0.799 local terms energy: -182.514921 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.500540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619025 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -177.502 Base-Backbone interact. energy: -0.765 local terms energy: -183.717949 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -555.111140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146807 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -161.171 Base-Backbone interact. energy: 0.406 local terms energy: -169.571429 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -543.073195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.488883 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -168.119 Base-Backbone interact. energy: 0.653 local terms energy: -163.799962 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -425.799999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.799999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.104056 (E_RNA) where: Base-Base interactions energy: -286.273 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.711 local terms energy: -139.120039 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -366.702791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.702791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.872874 (E_RNA) where: Base-Base interactions energy: -233.701 where: short stacking energy: -99.255 Base-Backbone interact. energy: -1.848 local terms energy: -131.323939 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -352.072334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.203676 (E_RNA) where: Base-Base interactions energy: -226.239 where: short stacking energy: -109.919 Base-Backbone interact. energy: -1.057 local terms energy: -124.907753 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -312.750142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.750142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.989490 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -84.712 Base-Backbone interact. energy: 0.985 local terms energy: -129.138917 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -642.636277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.636277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.662014 (E_RNA) where: Base-Base interactions energy: -453.219 where: short stacking energy: -199.300 Base-Backbone interact. energy: -0.319 local terms energy: -189.124086 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -624.426645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.426645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.452990 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -187.151 Base-Backbone interact. energy: -0.855 local terms energy: -182.576596 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -602.028207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153437 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.560 local terms energy: -182.672506 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -598.299218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459125 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -188.670 Base-Backbone interact. energy: -0.572 local terms energy: -181.363438 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -553.790399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.790399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994132 (E_RNA) where: Base-Base interactions energy: -381.892 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.261 local terms energy: -171.840740 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -524.612151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.612151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.705732 (E_RNA) where: Base-Base interactions energy: -356.923 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.028 local terms energy: -167.755371 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -445.148042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.148042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.159203 (E_RNA) where: Base-Base interactions energy: -316.208 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.752 local terms energy: -128.199171 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -346.901263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.901263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.985016 (E_RNA) where: Base-Base interactions energy: -220.755 where: short stacking energy: -107.972 Base-Backbone interact. energy: 0.038 local terms energy: -126.267529 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -313.276496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.276496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.445793 (E_RNA) where: Base-Base interactions energy: -198.135 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.212 local terms energy: -115.098501 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -324.038281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.407800 (E_RNA) where: Base-Base interactions energy: -188.199 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.239 local terms energy: -135.969564 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -632.302896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.302896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.317247 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -199.589 Base-Backbone interact. energy: -1.324 local terms energy: -184.263937 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -613.371972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.371972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.425438 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -183.129 Base-Backbone interact. energy: -0.292 local terms energy: -188.621787 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -618.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.615105 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -190.913 Base-Backbone interact. energy: -0.215 local terms energy: -188.772673 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -567.496436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576573 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.001 local terms energy: -174.889309 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -584.514871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776723 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -173.940 Base-Backbone interact. energy: -1.164 local terms energy: -167.752499 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -531.843809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.843809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.892031 (E_RNA) where: Base-Base interactions energy: -383.214 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.393 local terms energy: -148.284520 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -481.025707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.025707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.045550 (E_RNA) where: Base-Base interactions energy: -336.634 where: short stacking energy: -146.319 Base-Backbone interact. energy: -2.042 local terms energy: -142.369659 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -329.293743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.293743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.624968 (E_RNA) where: Base-Base interactions energy: -210.111 where: short stacking energy: -102.727 Base-Backbone interact. energy: 2.296 local terms energy: -121.810221 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -346.050615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.050615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.316518 (E_RNA) where: Base-Base interactions energy: -217.065 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.423 local terms energy: -128.828831 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -328.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.537208 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -103.948 Base-Backbone interact. energy: -1.032 local terms energy: -123.678204 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -635.469031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.469031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.602321 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -198.829 Base-Backbone interact. energy: -1.140 local terms energy: -200.443882 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -613.649235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.649235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.721244 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -178.519 Base-Backbone interact. energy: -1.293 local terms energy: -174.185101 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -614.795742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.795742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.904606 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -196.675 Base-Backbone interact. energy: -1.422 local terms energy: -181.203098 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -577.227958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388626 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -179.476 Base-Backbone interact. energy: -0.720 local terms energy: -175.658665 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -563.570564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.813833 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.038 local terms energy: -168.896260 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -563.615787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862984 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.524 local terms energy: -174.855816 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -479.412044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.412044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.499257 (E_RNA) where: Base-Base interactions energy: -341.471 where: short stacking energy: -133.709 Base-Backbone interact. energy: -2.099 local terms energy: -135.928634 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -353.824335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.824335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.085595 (E_RNA) where: Base-Base interactions energy: -226.030 where: short stacking energy: -108.806 Base-Backbone interact. energy: -0.228 local terms energy: -127.826876 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -329.774312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.185862 (E_RNA) where: Base-Base interactions energy: -200.618 where: short stacking energy: -107.148 Base-Backbone interact. energy: 1.031 local terms energy: -130.598215 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -339.751439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.751439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.294663 (E_RNA) where: Base-Base interactions energy: -231.829 where: short stacking energy: -94.162 Base-Backbone interact. energy: 2.344 local terms energy: -110.809605 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -635.129499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.129499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.190875 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -193.767 Base-Backbone interact. energy: -0.358 local terms energy: -197.399032 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -625.797010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.797010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.852910 (E_RNA) where: Base-Base interactions energy: -439.396 where: short stacking energy: -199.012 Base-Backbone interact. energy: -0.051 local terms energy: -186.406250 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -614.255439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.255439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.281271 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -193.170 Base-Backbone interact. energy: -1.901 local terms energy: -183.648061 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -570.860075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.860075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386846 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.037 local terms energy: -175.032264 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -585.131606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199910 (E_RNA) where: Base-Base interactions energy: -410.410 where: short stacking energy: -180.429 Base-Backbone interact. energy: -0.000 local terms energy: -174.789294 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -552.631802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.891325 (E_RNA) where: Base-Base interactions energy: -384.232 where: short stacking energy: -171.284 Base-Backbone interact. energy: 0.371 local terms energy: -169.030483 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -449.651715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.651715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.993376 (E_RNA) where: Base-Base interactions energy: -316.367 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.254 local terms energy: -133.372426 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -366.587118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.587118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.648992 (E_RNA) where: Base-Base interactions energy: -229.325 where: short stacking energy: -113.486 Base-Backbone interact. energy: -0.219 local terms energy: -137.105422 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -327.218497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.218497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.535187 (E_RNA) where: Base-Base interactions energy: -207.601 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.902 local terms energy: -119.032226 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -309.243452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.243452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.344383 (E_RNA) where: Base-Base interactions energy: -195.313 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.341 local terms energy: -113.690585 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -639.324840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.324840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.397483 (E_RNA) where: Base-Base interactions energy: -455.352 where: short stacking energy: -197.904 Base-Backbone interact. energy: -1.056 local terms energy: -182.989471 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -624.812742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.812742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.036007 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -188.682 Base-Backbone interact. energy: -0.164 local terms energy: -191.601962 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -628.199038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.199038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.233009 (E_RNA) where: Base-Base interactions energy: -446.242 where: short stacking energy: -195.332 Base-Backbone interact. energy: -0.054 local terms energy: -181.937219 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -573.544238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640085 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.471 local terms energy: -176.208885 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -581.857527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866043 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -183.167 Base-Backbone interact. energy: -0.037 local terms energy: -172.693543 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -580.317143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.317143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591262 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -186.347 Base-Backbone interact. energy: -0.808 local terms energy: -185.493468 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -493.287090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.287090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834995 (E_RNA) where: Base-Base interactions energy: -358.126 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.649 local terms energy: -135.060173 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -362.167663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.167663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537416 (E_RNA) where: Base-Base interactions energy: -230.392 where: short stacking energy: -111.743 Base-Backbone interact. energy: 0.225 local terms energy: -132.370245 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -318.522190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.522190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.730025 (E_RNA) where: Base-Base interactions energy: -189.453 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.369 local terms energy: -128.908297 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -306.995088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.995088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.352608 (E_RNA) where: Base-Base interactions energy: -194.094 where: short stacking energy: -110.678 Base-Backbone interact. energy: 3.422 local terms energy: -116.680063 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -632.857041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.857041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.172561 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -191.658 Base-Backbone interact. energy: -0.640 local terms energy: -194.982573 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -622.478293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.478293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.636699 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -183.950 Base-Backbone interact. energy: -0.000 local terms energy: -183.759868 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -616.540879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.540879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577962 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -196.073 Base-Backbone interact. energy: -0.333 local terms energy: -178.410997 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -569.430982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577959 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -175.300 Base-Backbone interact. energy: -0.045 local terms energy: -180.429301 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.629078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.629078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820291 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -185.751 Base-Backbone interact. energy: -1.283 local terms energy: -178.788022 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -573.453071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479575 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.605 local terms energy: -181.494086 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -447.296848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.296848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455304 (E_RNA) where: Base-Base interactions energy: -293.999 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.454 local terms energy: -153.002522 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -378.652120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.652120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687682 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -106.470 Base-Backbone interact. energy: -1.744 local terms energy: -124.560827 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -329.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537309 (E_RNA) where: Base-Base interactions energy: -200.738 where: short stacking energy: -97.610 Base-Backbone interact. energy: 0.482 local terms energy: -129.280602 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -301.783748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.783748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.015070 (E_RNA) where: Base-Base interactions energy: -191.751 where: short stacking energy: -95.550 Base-Backbone interact. energy: -1.427 local terms energy: -108.837189 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -635.485586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.485586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.506446 (E_RNA) where: Base-Base interactions energy: -438.616 where: short stacking energy: -193.863 Base-Backbone interact. energy: -1.961 local terms energy: -194.929694 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -614.064309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.064309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201862 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -199.522 Base-Backbone interact. energy: -0.580 local terms energy: -178.988495 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -618.642426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.642426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.006591 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -199.277 Base-Backbone interact. energy: -0.047 local terms energy: -181.067675 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -588.113641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.126014 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -189.873 Base-Backbone interact. energy: -0.283 local terms energy: -178.343499 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -564.659492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806350 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -176.466 Base-Backbone interact. energy: -1.713 local terms energy: -175.819364 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -550.725400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.068491 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.179 local terms energy: -163.136700 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -414.261426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.261426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.282851 (E_RNA) where: Base-Base interactions energy: -268.894 where: short stacking energy: -130.577 Base-Backbone interact. energy: 0.941 local terms energy: -146.330122 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -335.518764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.518764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.647478 (E_RNA) where: Base-Base interactions energy: -206.962 where: short stacking energy: -104.107 Base-Backbone interact. energy: 0.936 local terms energy: -129.621760 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -301.177168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.177168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.360825 (E_RNA) where: Base-Base interactions energy: -197.526 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.265 local terms energy: -103.570314 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -325.712604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.712604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.805686 (E_RNA) where: Base-Base interactions energy: -204.675 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.266 local terms energy: -120.864613 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -636.475507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.475507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.523871 (E_RNA) where: Base-Base interactions energy: -451.797 where: short stacking energy: -201.739 Base-Backbone interact. energy: -0.074 local terms energy: -184.653023 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -613.693722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.693722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.715931 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -190.934 Base-Backbone interact. energy: -0.063 local terms energy: -186.658411 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -610.680028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.680028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.680028 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -189.514 Base-Backbone interact. energy: -0.270 local terms energy: -176.308879 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -577.958851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.293335 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -186.390 Base-Backbone interact. energy: -0.698 local terms energy: -180.835761 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -562.092963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224021 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.059 local terms energy: -173.142892 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -561.452941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501304 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -180.651 Base-Backbone interact. energy: -0.018 local terms energy: -178.090966 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -365.877311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.877311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.923437 (E_RNA) where: Base-Base interactions energy: -242.298 where: short stacking energy: -114.523 Base-Backbone interact. energy: -1.137 local terms energy: -122.488544 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -355.182326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.182326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.203885 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -111.843 Base-Backbone interact. energy: -0.170 local terms energy: -112.610516 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -358.799948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.799948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.991430 (E_RNA) where: Base-Base interactions energy: -236.078 where: short stacking energy: -106.319 Base-Backbone interact. energy: -1.189 local terms energy: -121.724625 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -354.547617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.547617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.802551 (E_RNA) where: Base-Base interactions energy: -235.496 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.400 local terms energy: -118.907203 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -624.009530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.009530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.184932 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -189.917 Base-Backbone interact. energy: -1.244 local terms energy: -191.721078 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -621.156251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.156251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.415569 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -189.404 Base-Backbone interact. energy: -0.115 local terms energy: -188.777479 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -624.444888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.444888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.490267 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -192.917 Base-Backbone interact. energy: -1.771 local terms energy: -189.743901 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -586.517867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612581 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -186.350 Base-Backbone interact. energy: -0.006 local terms energy: -178.526405 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -560.274351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.274351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284069 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.016 local terms energy: -172.202471 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -546.877114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.034564 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.967 local terms energy: -172.964177 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -376.724652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.724652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.756774 (E_RNA) where: Base-Base interactions energy: -236.219 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.138 local terms energy: -140.399631 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -334.116485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.116485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.295825 (E_RNA) where: Base-Base interactions energy: -207.330 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.716 local terms energy: -126.250456 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -410.660367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.660367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.936996 (E_RNA) where: Base-Base interactions energy: -281.853 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.846 local terms energy: -128.237262 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -298.783638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.783638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.184636 (E_RNA) where: Base-Base interactions energy: -199.198 where: short stacking energy: -100.724 Base-Backbone interact. energy: -0.396 local terms energy: -99.590939 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -633.219306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.219306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.219306 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -201.244 Base-Backbone interact. energy: -1.078 local terms energy: -188.367080 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -627.301034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.301034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.389299 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -190.331 Base-Backbone interact. energy: -0.317 local terms energy: -191.069086 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -619.753050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.753050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.780055 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -196.623 Base-Backbone interact. energy: -1.524 local terms energy: -183.187505 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -581.065797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.065797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.126384 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -188.048 Base-Backbone interact. energy: -0.110 local terms energy: -174.781455 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -576.986671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.986671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175351 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -178.093 Base-Backbone interact. energy: -0.440 local terms energy: -176.364251 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -567.720456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158878 (E_RNA) where: Base-Base interactions energy: -388.212 where: short stacking energy: -170.380 Base-Backbone interact. energy: -1.209 local terms energy: -178.737292 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -413.444098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.444098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.602449 (E_RNA) where: Base-Base interactions energy: -271.422 where: short stacking energy: -127.247 Base-Backbone interact. energy: -1.992 local terms energy: -140.188359 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -419.595103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.595103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.801883 (E_RNA) where: Base-Base interactions energy: -286.857 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.619 local terms energy: -132.325816 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -330.132655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.132655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.517895 (E_RNA) where: Base-Base interactions energy: -196.444 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.337 local terms energy: -133.737077 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -326.455030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.455030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.656757 (E_RNA) where: Base-Base interactions energy: -199.982 where: short stacking energy: -104.397 Base-Backbone interact. energy: -1.287 local terms energy: -125.388607 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -622.774000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.774000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.945224 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -191.520 Base-Backbone interact. energy: -0.343 local terms energy: -183.178656 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -624.875395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.875395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.114096 (E_RNA) where: Base-Base interactions energy: -440.558 where: short stacking energy: -198.232 Base-Backbone interact. energy: -0.777 local terms energy: -183.779393 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -587.502938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528721 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -193.509 Base-Backbone interact. energy: -0.656 local terms energy: -174.543669 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -608.050597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.050597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.096258 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -191.589 Base-Backbone interact. energy: -1.158 local terms energy: -176.617686 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -585.365738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.365738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410026 (E_RNA) where: Base-Base interactions energy: -395.538 where: short stacking energy: -191.304 Base-Backbone interact. energy: -0.601 local terms energy: -189.271031 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -546.162248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.162248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.417540 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.089 local terms energy: -154.017620 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -447.871760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.871760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.434973 (E_RNA) where: Base-Base interactions energy: -299.948 where: short stacking energy: -112.628 Base-Backbone interact. energy: -1.006 local terms energy: -147.481965 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -386.149736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.149736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.773558 (E_RNA) where: Base-Base interactions energy: -254.453 where: short stacking energy: -114.023 Base-Backbone interact. energy: -1.265 local terms energy: -131.055407 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -356.836159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.836159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.308848 (E_RNA) where: Base-Base interactions energy: -233.780 where: short stacking energy: -119.898 Base-Backbone interact. energy: -0.734 local terms energy: -122.795132 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -315.208072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.208072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.455712 (E_RNA) where: Base-Base interactions energy: -185.052 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.684 local terms energy: -129.719480 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -625.003065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.003065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.038353 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -198.679 Base-Backbone interact. energy: -0.516 local terms energy: -190.953440 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -621.302506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.302506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.333665 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -196.821 Base-Backbone interact. energy: -0.169 local terms energy: -188.430073 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -588.747199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.747199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332877 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -180.339 Base-Backbone interact. energy: -0.750 local terms energy: -179.709776 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -609.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319678 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -196.970 Base-Backbone interact. energy: -0.719 local terms energy: -174.006873 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -564.458026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728147 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -178.935 Base-Backbone interact. energy: -0.240 local terms energy: -181.434120 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -549.725240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769164 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.604 local terms energy: -165.181678 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -430.671825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.671825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.979712 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.950 local terms energy: -120.130948 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -400.157469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.157469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.584789 (E_RNA) where: Base-Base interactions energy: -261.612 where: short stacking energy: -116.582 Base-Backbone interact. energy: -1.499 local terms energy: -137.474018 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -406.596641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.596641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.761584 (E_RNA) where: Base-Base interactions energy: -276.130 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.059 local terms energy: -130.573116 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -316.526240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.526240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.151113 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -104.530 Base-Backbone interact. energy: 0.160 local terms energy: -113.582888 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -626.185409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.185409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.185409 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -188.992 Base-Backbone interact. energy: -0.298 local terms energy: -188.738858 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -618.588877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.588877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.605668 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -192.397 Base-Backbone interact. energy: -0.002 local terms energy: -184.405159 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -604.359497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475660 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -188.432 Base-Backbone interact. energy: -0.102 local terms energy: -170.397927 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -585.176087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586285 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -183.604 Base-Backbone interact. energy: -0.632 local terms energy: -177.068129 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -565.857461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.857461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002514 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.786 local terms energy: -180.939224 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -532.844071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.844071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.485088 (E_RNA) where: Base-Base interactions energy: -363.002 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.234 local terms energy: -170.249197 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -434.618841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.618841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.701506 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.198 local terms energy: -146.570793 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -420.892199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.892199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.628129 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -128.503 Base-Backbone interact. energy: -1.561 local terms energy: -126.190169 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -366.154559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.154559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388465 (E_RNA) where: Base-Base interactions energy: -247.273 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.116 local terms energy: -118.999551 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -318.292313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.292313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.505701 (E_RNA) where: Base-Base interactions energy: -190.016 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.326 local terms energy: -128.163359 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -629.720471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.720471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.783325 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -191.218 Base-Backbone interact. energy: -0.020 local terms energy: -192.452880 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -616.790415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.790415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.855172 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -192.943 Base-Backbone interact. energy: -0.222 local terms energy: -179.209945 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -615.239022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.239022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.440449 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -188.808 Base-Backbone interact. energy: -0.012 local terms energy: -180.429573 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -585.529755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745210 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -180.787 Base-Backbone interact. energy: -0.228 local terms energy: -186.801494 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -567.270252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394687 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -189.006 Base-Backbone interact. energy: -0.172 local terms energy: -170.582520 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -537.660411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.660411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.663540 (E_RNA) where: Base-Base interactions energy: -379.584 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.307 local terms energy: -157.772147 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -424.470380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.470380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.003167 (E_RNA) where: Base-Base interactions energy: -280.140 where: short stacking energy: -132.612 Base-Backbone interact. energy: -1.473 local terms energy: -143.390005 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -366.813081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.813081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118589 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -108.946 Base-Backbone interact. energy: -0.059 local terms energy: -130.842319 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -355.827666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.827666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.326574 (E_RNA) where: Base-Base interactions energy: -232.220 where: short stacking energy: -115.263 Base-Backbone interact. energy: 0.719 local terms energy: -124.825337 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -308.748063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.748063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.295894 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -101.079 Base-Backbone interact. energy: 0.264 local terms energy: -103.496393 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -634.273752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.273752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.294815 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -192.551 Base-Backbone interact. energy: 1.081 local terms energy: -193.887051 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -620.400287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.400287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.403763 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -192.400 Base-Backbone interact. energy: 0.186 local terms energy: -183.375192 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -612.970384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.015856 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -189.082 Base-Backbone interact. energy: -0.014 local terms energy: -176.505083 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -585.045875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.152468 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -183.820 Base-Backbone interact. energy: 1.198 local terms energy: -183.767780 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -55.242 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -564.098197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.197061 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.609 local terms energy: -169.997064 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -521.600136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.600136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672230 (E_RNA) where: Base-Base interactions energy: -361.582 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.234 local terms energy: -159.856045 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -430.812120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.812120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.828460 (E_RNA) where: Base-Base interactions energy: -291.888 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.893 local terms energy: -138.047262 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -336.306626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.306626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.598430 (E_RNA) where: Base-Base interactions energy: -205.165 where: short stacking energy: -108.185 Base-Backbone interact. energy: -1.299 local terms energy: -130.134785 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -363.753383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913993 (E_RNA) where: Base-Base interactions energy: -236.892 where: short stacking energy: -102.716 Base-Backbone interact. energy: -1.012 local terms energy: -126.010293 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -329.275323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.368665 (E_RNA) where: Base-Base interactions energy: -216.422 where: short stacking energy: -97.343 Base-Backbone interact. energy: -1.330 local terms energy: -111.616645 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -641.125969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.125969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.203001 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -194.416 Base-Backbone interact. energy: -0.994 local terms energy: -190.106684 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -620.379813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.379813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.663926 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -193.664 Base-Backbone interact. energy: -1.385 local terms energy: -183.015462 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -614.235192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.235192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.281628 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -186.194 Base-Backbone interact. energy: -0.011 local terms energy: -187.894534 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -579.952211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234816 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -188.530 Base-Backbone interact. energy: -0.052 local terms energy: -163.509923 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -579.771153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826128 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -185.262 Base-Backbone interact. energy: -0.993 local terms energy: -176.509008 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -520.535645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.607574 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.025 local terms energy: -158.505880 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -442.684416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.684416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.798590 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -136.567 Base-Backbone interact. energy: 0.754 local terms energy: -141.802949 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -416.895749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.895749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.051569 (E_RNA) where: Base-Base interactions energy: -282.675 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.517 local terms energy: -133.859566 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -317.893510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.893510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.062921 (E_RNA) where: Base-Base interactions energy: -189.762 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.461 local terms energy: -127.839895 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -321.149467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.798550 (E_RNA) where: Base-Base interactions energy: -199.725 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.378 local terms energy: -121.695471 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -631.809912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.809912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.822704 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -197.508 Base-Backbone interact. energy: -0.459 local terms energy: -188.545942 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -624.892409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.892409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.961211 (E_RNA) where: Base-Base interactions energy: -447.596 where: short stacking energy: -197.279 Base-Backbone interact. energy: -0.069 local terms energy: -177.295930 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -613.277107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.277107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.401213 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -200.765 Base-Backbone interact. energy: 0.975 local terms energy: -181.129750 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -571.566424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281390 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -191.395 Base-Backbone interact. energy: -0.008 local terms energy: -183.412221 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -581.452069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452069 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -182.800 Base-Backbone interact. energy: -0.512 local terms energy: -182.879855 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -531.519841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.519841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.772801 (E_RNA) where: Base-Base interactions energy: -364.956 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.152 local terms energy: -166.665371 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -456.063028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.063028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.432056 (E_RNA) where: Base-Base interactions energy: -309.950 where: short stacking energy: -142.587 Base-Backbone interact. energy: -0.987 local terms energy: -145.494761 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -440.670860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.670860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.767635 (E_RNA) where: Base-Base interactions energy: -306.320 where: short stacking energy: -148.548 Base-Backbone interact. energy: -1.121 local terms energy: -133.326603 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -337.683874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.683874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.739678 (E_RNA) where: Base-Base interactions energy: -214.988 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.390 local terms energy: -122.362029 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -317.261064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.261064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.276944 (E_RNA) where: Base-Base interactions energy: -185.138 where: short stacking energy: -85.379 Base-Backbone interact. energy: 0.501 local terms energy: -132.639542 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -632.523280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.523280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.549932 (E_RNA) where: Base-Base interactions energy: -447.547 where: short stacking energy: -205.052 Base-Backbone interact. energy: -0.338 local terms energy: -184.665176 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -630.187972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.187972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.249462 (E_RNA) where: Base-Base interactions energy: -450.603 where: short stacking energy: -200.278 Base-Backbone interact. energy: -0.246 local terms energy: -179.399986 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -55.435 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -617.691517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.691517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.860507 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -197.798 Base-Backbone interact. energy: -0.474 local terms energy: -179.708921 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -581.424703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513928 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -184.993 Base-Backbone interact. energy: -0.403 local terms energy: -172.081741 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -564.874881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.874881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071886 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -185.181 Base-Backbone interact. energy: -0.618 local terms energy: -167.032911 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -482.020367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.020367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.280442 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.886 local terms energy: -156.783083 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -505.837311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.837311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.991816 (E_RNA) where: Base-Base interactions energy: -346.823 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.787 local terms energy: -158.381952 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -436.847235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.847235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.012771 (E_RNA) where: Base-Base interactions energy: -297.729 where: short stacking energy: -139.044 Base-Backbone interact. energy: 0.776 local terms energy: -140.059750 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -345.691042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.691042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.231023 (E_RNA) where: Base-Base interactions energy: -216.883 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.743 local terms energy: -128.604668 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -302.873943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.873943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.333726 (E_RNA) where: Base-Base interactions energy: -180.442 where: short stacking energy: -92.684 Base-Backbone interact. energy: 0.019 local terms energy: -122.910447 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -633.867650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.867650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.060428 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -190.248 Base-Backbone interact. energy: -0.468 local terms energy: -189.850856 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -624.060412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.060412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.130954 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -194.952 Base-Backbone interact. energy: -0.764 local terms energy: -182.051655 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -611.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.097481 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -191.238 Base-Backbone interact. energy: -0.005 local terms energy: -181.725282 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -591.244263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256035 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.240 local terms energy: -174.273858 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -579.709886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.229646 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -191.464 Base-Backbone interact. energy: -0.005 local terms energy: -171.968070 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -492.763505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.763505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.835723 (E_RNA) where: Base-Base interactions energy: -335.194 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.341 local terms energy: -157.300003 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -494.998813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.016208 (E_RNA) where: Base-Base interactions energy: -331.054 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.157 local terms energy: -163.805167 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -449.279284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.279284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.691593 (E_RNA) where: Base-Base interactions energy: -294.323 where: short stacking energy: -136.858 Base-Backbone interact. energy: -1.198 local terms energy: -154.171027 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -347.322985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.535663 (E_RNA) where: Base-Base interactions energy: -226.418 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.209 local terms energy: -120.908096 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -311.237149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.237149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.491746 (E_RNA) where: Base-Base interactions energy: -209.430 where: short stacking energy: -107.814 Base-Backbone interact. energy: -0.375 local terms energy: -101.687382 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -633.607188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.607188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.737038 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -188.177 Base-Backbone interact. energy: -0.525 local terms energy: -193.901099 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -628.000580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.000580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.032430 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -188.934 Base-Backbone interact. energy: 0.137 local terms energy: -187.837024 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -614.388608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.388608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.423726 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -188.338 Base-Backbone interact. energy: -0.480 local terms energy: -186.681380 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.136728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.136728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451209 (E_RNA) where: Base-Base interactions energy: -402.297 where: short stacking energy: -187.945 Base-Backbone interact. energy: 0.444 local terms energy: -183.598133 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -572.305573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738938 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.243 local terms energy: -167.707732 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -528.972351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.972351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972351 (E_RNA) where: Base-Base interactions energy: -374.892 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.020 local terms energy: -154.060280 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -469.497575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.497575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.817506 (E_RNA) where: Base-Base interactions energy: -316.633 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.392 local terms energy: -152.792545 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -401.661383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.661383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.324489 (E_RNA) where: Base-Base interactions energy: -273.120 where: short stacking energy: -135.773 Base-Backbone interact. energy: -1.306 local terms energy: -127.898459 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -344.264203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.264203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402133 (E_RNA) where: Base-Base interactions energy: -221.160 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.307 local terms energy: -122.935444 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -327.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.978848 (E_RNA) where: Base-Base interactions energy: -221.180 where: short stacking energy: -100.798 Base-Backbone interact. energy: -0.289 local terms energy: -106.509823 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -635.961631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.961631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.992449 (E_RNA) where: Base-Base interactions energy: -450.633 where: short stacking energy: -195.031 Base-Backbone interact. energy: -0.700 local terms energy: -184.658778 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -633.545237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.545237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.629103 (E_RNA) where: Base-Base interactions energy: -438.520 where: short stacking energy: -199.876 Base-Backbone interact. energy: -0.002 local terms energy: -195.106759 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -593.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720352 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -182.893 Base-Backbone interact. energy: -0.178 local terms energy: -177.982329 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -603.266408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.266408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442741 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -191.639 Base-Backbone interact. energy: -0.783 local terms energy: -176.361152 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -564.486107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.486107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.639862 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.164 local terms energy: -169.734779 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -556.181972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203622 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -189.975 Base-Backbone interact. energy: -0.034 local terms energy: -166.455398 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -432.342165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.342165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.445080 (E_RNA) where: Base-Base interactions energy: -292.771 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.426 local terms energy: -139.248695 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -459.456997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.456997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.674856 (E_RNA) where: Base-Base interactions energy: -319.468 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.841 local terms energy: -139.365586 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -359.483785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.483785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.750862 (E_RNA) where: Base-Base interactions energy: -235.909 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.234 local terms energy: -123.608251 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -316.908901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.908901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.636683 (E_RNA) where: Base-Base interactions energy: -207.507 where: short stacking energy: -105.377 Base-Backbone interact. energy: -1.165 local terms energy: -108.965154 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -633.892331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.892331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.946379 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -197.604 Base-Backbone interact. energy: -0.873 local terms energy: -188.348273 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -624.692986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.692986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.692986 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -195.280 Base-Backbone interact. energy: 0.115 local terms energy: -188.561478 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -581.034899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.034899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088136 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -189.915 Base-Backbone interact. energy: -0.413 local terms energy: -186.682027 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -599.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863033 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -185.058 Base-Backbone interact. energy: -1.426 local terms energy: -174.449445 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -569.079873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213639 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.281 local terms energy: -179.904263 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -550.407590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.407590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538244 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -175.885 Base-Backbone interact. energy: -1.402 local terms energy: -154.335287 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -55.086 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -425.204273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.204273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.221326 (E_RNA) where: Base-Base interactions energy: -285.841 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.473 local terms energy: -138.906894 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -464.121187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.121187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.301816 (E_RNA) where: Base-Base interactions energy: -326.961 where: short stacking energy: -144.997 Base-Backbone interact. energy: 0.105 local terms energy: -137.445876 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -309.218119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.218119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.666830 (E_RNA) where: Base-Base interactions energy: -197.001 where: short stacking energy: -107.025 Base-Backbone interact. energy: 2.724 local terms energy: -115.390023 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -312.630812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.630812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.660768 (E_RNA) where: Base-Base interactions energy: -201.745 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.325 local terms energy: -110.590850 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -627.978230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.978230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.028011 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -198.423 Base-Backbone interact. energy: -0.445 local terms energy: -187.182202 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -624.671996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.671996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.709912 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -196.403 Base-Backbone interact. energy: -0.160 local terms energy: -183.895195 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -602.311197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483632 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -188.752 Base-Backbone interact. energy: -0.278 local terms energy: -175.072582 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -591.266295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454048 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -182.451 Base-Backbone interact. energy: -0.160 local terms energy: -185.631011 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -576.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464498 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -190.883 Base-Backbone interact. energy: -0.003 local terms energy: -173.230080 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -548.846514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.035751 (E_RNA) where: Base-Base interactions energy: -381.985 where: short stacking energy: -179.771 Base-Backbone interact. energy: -0.093 local terms energy: -166.957881 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -492.056844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.056844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.308583 (E_RNA) where: Base-Base interactions energy: -332.162 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.124 local terms energy: -160.022569 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -428.933026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.933026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.412067 (E_RNA) where: Base-Base interactions energy: -293.058 where: short stacking energy: -145.679 Base-Backbone interact. energy: -1.632 local terms energy: -134.722225 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -335.563257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.563257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.688076 (E_RNA) where: Base-Base interactions energy: -203.748 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.536 local terms energy: -131.404788 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -305.701658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.701658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.752202 (E_RNA) where: Base-Base interactions energy: -177.920 where: short stacking energy: -88.556 Base-Backbone interact. energy: -1.213 local terms energy: -126.619317 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -641.247062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.247062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.270560 (E_RNA) where: Base-Base interactions energy: -450.876 where: short stacking energy: -199.785 Base-Backbone interact. energy: 1.648 local terms energy: -192.042959 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -628.696534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.696534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.702296 (E_RNA) where: Base-Base interactions energy: -451.674 where: short stacking energy: -197.806 Base-Backbone interact. energy: -0.840 local terms energy: -176.188534 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -615.720957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.720957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.923326 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -185.441 Base-Backbone interact. energy: -0.017 local terms energy: -180.356019 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -590.266443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504048 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -190.829 Base-Backbone interact. energy: -0.062 local terms energy: -188.163292 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -572.923915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.923915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.933673 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -185.239 Base-Backbone interact. energy: -0.056 local terms energy: -163.125684 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -542.686041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.761397 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.219 local terms energy: -162.423952 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -486.548915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.548915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710236 (E_RNA) where: Base-Base interactions energy: -325.899 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.844 local terms energy: -159.966798 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -368.958773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.958773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.228298 (E_RNA) where: Base-Base interactions energy: -243.168 where: short stacking energy: -113.174 Base-Backbone interact. energy: 0.076 local terms energy: -126.136160 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -409.608160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.608160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.031660 (E_RNA) where: Base-Base interactions energy: -281.183 where: short stacking energy: -119.618 Base-Backbone interact. energy: -1.321 local terms energy: -127.527911 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -311.256458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.256458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.543774 (E_RNA) where: Base-Base interactions energy: -192.194 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.801 local terms energy: -118.549128 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -637.709874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.709874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.777203 (E_RNA) where: Base-Base interactions energy: -447.722 where: short stacking energy: -197.714 Base-Backbone interact. energy: -0.223 local terms energy: -189.831854 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -622.448681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.448681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.519911 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -198.682 Base-Backbone interact. energy: -0.594 local terms energy: -178.630226 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -614.109254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.109254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126877 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -182.646 Base-Backbone interact. energy: -0.212 local terms energy: -184.110245 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -576.908383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.037349 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -183.479 Base-Backbone interact. energy: -0.013 local terms energy: -180.502348 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -548.810847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.810847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.824620 (E_RNA) where: Base-Base interactions energy: -371.635 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.785 local terms energy: -176.404724 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -567.670663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.670663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819324 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -174.521 Base-Backbone interact. energy: -2.094 local terms energy: -182.704954 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -470.575761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.575761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.580473 (E_RNA) where: Base-Base interactions energy: -330.516 where: short stacking energy: -150.394 Base-Backbone interact. energy: -2.163 local terms energy: -137.901519 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -390.640926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.640926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.205345 (E_RNA) where: Base-Base interactions energy: -243.079 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.363 local terms energy: -147.762922 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.564 (S_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: 168 Temperature: 1.300000 Total energy: -402.422048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.422048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908598 (E_RNA) where: Base-Base interactions energy: -271.597 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.519 local terms energy: -130.792332 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -329.777093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.777093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.941207 (E_RNA) where: Base-Base interactions energy: -209.278 where: short stacking energy: -104.204 Base-Backbone interact. energy: -2.399 local terms energy: -118.264348 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -627.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.904832 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -189.341 Base-Backbone interact. energy: -0.298 local terms energy: -180.713480 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -627.137534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.137534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.277171 (E_RNA) where: Base-Base interactions energy: -452.468 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.132 local terms energy: -174.677061 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -607.404346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494792 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -184.782 Base-Backbone interact. energy: -0.688 local terms energy: -176.840226 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -561.558371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.003132 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.302 local terms energy: -165.442610 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -577.015427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.015427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316649 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -176.126 Base-Backbone interact. energy: -1.014 local terms energy: -168.038898 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -539.454452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.454452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.743667 (E_RNA) where: Base-Base interactions energy: -371.465 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.182 local terms energy: -168.096126 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -497.605046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.605046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.771028 (E_RNA) where: Base-Base interactions energy: -346.901 where: short stacking energy: -154.440 Base-Backbone interact. energy: -1.813 local terms energy: -149.057420 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -423.890383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.890383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.180625 (E_RNA) where: Base-Base interactions energy: -282.054 where: short stacking energy: -133.397 Base-Backbone interact. energy: 0.254 local terms energy: -142.380579 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -354.779563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.779563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.232145 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.252 local terms energy: -114.834129 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -324.455900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.455900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.753031 (E_RNA) where: Base-Base interactions energy: -204.767 where: short stacking energy: -100.788 Base-Backbone interact. energy: -1.421 local terms energy: -118.565140 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -624.180109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.180109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.302429 (E_RNA) where: Base-Base interactions energy: -450.830 where: short stacking energy: -188.124 Base-Backbone interact. energy: -1.276 local terms energy: -172.196855 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -627.079373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.079373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.160803 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -185.567 Base-Backbone interact. energy: -0.909 local terms energy: -187.457814 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -572.356013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386500 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -187.296 Base-Backbone interact. energy: -1.522 local terms energy: -163.949175 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -601.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999242 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -190.874 Base-Backbone interact. energy: -0.751 local terms energy: -169.995271 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -556.729098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.951744 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -176.857 Base-Backbone interact. energy: -1.024 local terms energy: -177.758872 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -512.226664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.226664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690605 (E_RNA) where: Base-Base interactions energy: -339.630 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.112 local terms energy: -172.948035 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -493.875326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.875326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.915101 (E_RNA) where: Base-Base interactions energy: -343.582 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.030 local terms energy: -150.302927 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -429.403423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.403423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.403423 (E_RNA) where: Base-Base interactions energy: -287.437 where: short stacking energy: -121.937 Base-Backbone interact. energy: -1.218 local terms energy: -140.749128 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -372.236977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.236977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.605729 (E_RNA) where: Base-Base interactions energy: -254.224 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.248 local terms energy: -118.133884 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -323.997936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.997936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521589 (E_RNA) where: Base-Base interactions energy: -186.327 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.108 local terms energy: -138.087136 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -620.335512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.335512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.515100 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -185.494 Base-Backbone interact. energy: -0.888 local terms energy: -193.370497 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -620.599048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.599048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599048 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -194.080 Base-Backbone interact. energy: -0.275 local terms energy: -181.957948 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -598.171867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.233825 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -185.211 Base-Backbone interact. energy: 0.577 local terms energy: -183.654385 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -598.114402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177213 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -191.111 Base-Backbone interact. energy: -0.069 local terms energy: -164.295236 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -577.166923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322026 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -191.774 Base-Backbone interact. energy: -0.229 local terms energy: -176.262770 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -517.510352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.510352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960369 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.464 local terms energy: -158.476642 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -491.274589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.274589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.379268 (E_RNA) where: Base-Base interactions energy: -333.438 where: short stacking energy: -154.221 Base-Backbone interact. energy: 3.626 local terms energy: -161.567332 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -402.214240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.214240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.254642 (E_RNA) where: Base-Base interactions energy: -267.578 where: short stacking energy: -120.328 Base-Backbone interact. energy: 0.020 local terms energy: -134.696735 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -378.754582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.019806 (E_RNA) where: Base-Base interactions energy: -251.638 where: short stacking energy: -115.250 Base-Backbone interact. energy: -2.394 local terms energy: -124.987182 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -335.177292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.177292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.352086 (E_RNA) where: Base-Base interactions energy: -211.818 where: short stacking energy: -97.507 Base-Backbone interact. energy: -0.213 local terms energy: -123.321044 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -631.882229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.882229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.941890 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -184.070 Base-Backbone interact. energy: -0.613 local terms energy: -197.118710 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -614.681366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.681366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.729797 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -182.170 Base-Backbone interact. energy: -0.919 local terms energy: -183.706875 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -592.448514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500448 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -188.257 Base-Backbone interact. energy: -0.008 local terms energy: -173.704545 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -594.091623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285540 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.226 local terms energy: -179.379563 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -582.990263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048782 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -189.983 Base-Backbone interact. energy: -0.180 local terms energy: -172.973036 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -547.303039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476552 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.335 local terms energy: -167.411375 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -519.332286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.332286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587008 (E_RNA) where: Base-Base interactions energy: -354.944 where: short stacking energy: -151.800 Base-Backbone interact. energy: -1.661 local terms energy: -162.982040 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -426.017487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.017487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.117696 (E_RNA) where: Base-Base interactions energy: -291.384 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.385 local terms energy: -134.349144 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -343.205571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.631384 (E_RNA) where: Base-Base interactions energy: -232.465 where: short stacking energy: -110.212 Base-Backbone interact. energy: -1.643 local terms energy: -109.522590 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -315.260206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.260206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.853672 (E_RNA) where: Base-Base interactions energy: -189.609 where: short stacking energy: -102.826 Base-Backbone interact. energy: -0.306 local terms energy: -125.938215 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -635.202372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.202372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.495186 (E_RNA) where: Base-Base interactions energy: -450.224 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.042 local terms energy: -185.228741 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -624.334409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.334409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.749892 (E_RNA) where: Base-Base interactions energy: -443.195 where: short stacking energy: -191.467 Base-Backbone interact. energy: -0.033 local terms energy: -181.522090 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -53.944 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -601.820421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828992 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -196.023 Base-Backbone interact. energy: -0.632 local terms energy: -193.724106 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -585.295883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338220 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -189.208 Base-Backbone interact. energy: -1.014 local terms energy: -182.341402 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -602.818754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.913787 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -189.141 Base-Backbone interact. energy: -0.405 local terms energy: -175.096116 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -542.937374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.937374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093457 (E_RNA) where: Base-Base interactions energy: -379.609 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.736 local terms energy: -162.748212 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -526.367678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.367678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.458968 (E_RNA) where: Base-Base interactions energy: -362.007 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.744 local terms energy: -163.708039 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -443.739514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.739514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.903826 (E_RNA) where: Base-Base interactions energy: -292.608 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.627 local terms energy: -150.668853 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -326.358874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.358874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.520752 (E_RNA) where: Base-Base interactions energy: -193.656 where: short stacking energy: -115.049 Base-Backbone interact. energy: -1.692 local terms energy: -131.172990 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -322.605382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.605382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.010778 (E_RNA) where: Base-Base interactions energy: -209.194 where: short stacking energy: -93.689 Base-Backbone interact. energy: -0.298 local terms energy: -113.519300 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -626.617434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.617434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.617434 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -191.142 Base-Backbone interact. energy: -1.163 local terms energy: -183.178255 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -627.099643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.099643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.242973 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -197.100 Base-Backbone interact. energy: 0.313 local terms energy: -183.298102 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -599.540072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.540072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585058 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.557 local terms energy: -186.374993 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -57.710 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -562.418350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489566 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -175.043 Base-Backbone interact. energy: -1.226 local terms energy: -184.550809 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -551.250504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273210 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.458 local terms energy: -165.756140 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -581.136816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.378717 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -192.265 Base-Backbone interact. energy: -0.798 local terms energy: -160.208315 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -512.072423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.190464 (E_RNA) where: Base-Base interactions energy: -353.829 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.643 local terms energy: -157.718488 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -409.599633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.599633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.852509 (E_RNA) where: Base-Base interactions energy: -274.573 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.887 local terms energy: -134.392192 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -354.226437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.226437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.378397 (E_RNA) where: Base-Base interactions energy: -227.845 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.327 local terms energy: -126.205929 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -309.378300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.378300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.741444 (E_RNA) where: Base-Base interactions energy: -193.363 where: short stacking energy: -100.872 Base-Backbone interact. energy: -1.321 local terms energy: -115.058015 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -641.815824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.815824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.908166 (E_RNA) where: Base-Base interactions energy: -458.849 where: short stacking energy: -199.761 Base-Backbone interact. energy: -0.061 local terms energy: -182.998592 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -635.513560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.513560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.556550 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -195.540 Base-Backbone interact. energy: -0.022 local terms energy: -195.378041 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -588.000176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.001958 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -193.669 Base-Backbone interact. energy: -0.016 local terms energy: -171.380060 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -563.489473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.489473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909129 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -171.504 Base-Backbone interact. energy: -1.014 local terms energy: -175.526198 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -559.847490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014507 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -179.886 Base-Backbone interact. energy: -1.315 local terms energy: -169.260910 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -561.019633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260508 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -177.607 Base-Backbone interact. energy: -0.820 local terms energy: -155.484477 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -480.623258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.623258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.826277 (E_RNA) where: Base-Base interactions energy: -323.318 where: short stacking energy: -152.864 Base-Backbone interact. energy: 1.314 local terms energy: -158.822685 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -429.273459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.273459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.562552 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.384 local terms energy: -137.735980 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -367.997948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.997948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.121700 (E_RNA) where: Base-Base interactions energy: -250.570 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.248 local terms energy: -117.303806 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -317.715749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.715749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.820820 (E_RNA) where: Base-Base interactions energy: -192.191 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.453 local terms energy: -125.176978 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -621.985209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.985209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.002854 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -198.298 Base-Backbone interact. energy: -1.099 local terms energy: -180.740369 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -616.564935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.564935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.587087 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -187.637 Base-Backbone interact. energy: 0.819 local terms energy: -187.052849 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -597.750511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.799803 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -193.303 Base-Backbone interact. energy: -0.576 local terms energy: -178.172776 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -584.189729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544976 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.571 local terms energy: -179.730983 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -568.538040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647027 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.140 local terms energy: -166.603049 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -544.283633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.476349 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.238 local terms energy: -165.850223 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -488.552153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.552153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.670057 (E_RNA) where: Base-Base interactions energy: -335.593 where: short stacking energy: -158.475 Base-Backbone interact. energy: -1.888 local terms energy: -151.189006 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -401.778502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.778502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.778304 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.416 local terms energy: -138.379591 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -332.298747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.298747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.629410 (E_RNA) where: Base-Base interactions energy: -195.474 where: short stacking energy: -102.520 Base-Backbone interact. energy: -1.005 local terms energy: -137.150199 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -331.275213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.275213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.056801 (E_RNA) where: Base-Base interactions energy: -228.531 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.586 local terms energy: -102.939633 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -631.369422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.369422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.432962 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -202.429 Base-Backbone interact. energy: -0.235 local terms energy: -191.191509 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -630.766548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.766548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.859736 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -197.741 Base-Backbone interact. energy: -0.002 local terms energy: -191.059226 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -604.220702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.220702 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -196.400 Base-Backbone interact. energy: -0.285 local terms energy: -189.899169 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -576.013301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.013301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137247 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -178.985 Base-Backbone interact. energy: 0.251 local terms energy: -166.780292 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -566.917696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.139550 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -178.811 Base-Backbone interact. energy: -0.002 local terms energy: -171.016564 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -561.138399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510546 (E_RNA) where: Base-Base interactions energy: -382.986 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.060 local terms energy: -178.464672 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -476.058692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.058692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.408103 (E_RNA) where: Base-Base interactions energy: -331.058 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.721 local terms energy: -144.628440 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -400.889776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.889776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.292910 (E_RNA) where: Base-Base interactions energy: -265.837 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.264 local terms energy: -135.191612 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -346.526040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.526040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.873146 (E_RNA) where: Base-Base interactions energy: -232.105 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.718 local terms energy: -114.050026 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -342.583605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.583605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.068105 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -95.407 Base-Backbone interact. energy: -1.329 local terms energy: -122.416344 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -636.615522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.615522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.687051 (E_RNA) where: Base-Base interactions energy: -449.817 where: short stacking energy: -196.980 Base-Backbone interact. energy: -0.005 local terms energy: -186.864902 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -620.820051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.820051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.895168 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -187.226 Base-Backbone interact. energy: -0.561 local terms energy: -184.121678 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -596.240032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767811 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -187.988 Base-Backbone interact. energy: -0.011 local terms energy: -177.365204 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -577.940766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.940766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346863 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.002 local terms energy: -177.880233 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -576.845507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932490 (E_RNA) where: Base-Base interactions energy: -404.056 where: short stacking energy: -190.558 Base-Backbone interact. energy: -0.101 local terms energy: -172.775229 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -561.989687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072826 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -182.804 Base-Backbone interact. energy: -0.408 local terms energy: -172.913033 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -482.361242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.361242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378177 (E_RNA) where: Base-Base interactions energy: -322.608 where: short stacking energy: -146.122 Base-Backbone interact. energy: 0.922 local terms energy: -160.692587 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -465.759741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.759741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.872917 (E_RNA) where: Base-Base interactions energy: -315.325 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.154 local terms energy: -150.393384 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -330.820947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.820947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.993139 (E_RNA) where: Base-Base interactions energy: -201.854 where: short stacking energy: -115.944 Base-Backbone interact. energy: -0.994 local terms energy: -128.145838 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -347.475988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.475988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.842139 (E_RNA) where: Base-Base interactions energy: -225.716 where: short stacking energy: -105.789 Base-Backbone interact. energy: 0.218 local terms energy: -122.344233 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -629.678412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.678412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.699669 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -197.878 Base-Backbone interact. energy: -0.083 local terms energy: -187.656077 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -611.954928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.954928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.981872 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -190.285 Base-Backbone interact. energy: -0.537 local terms energy: -182.811407 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -615.589435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.589435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.735882 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -189.320 Base-Backbone interact. energy: -0.498 local terms energy: -184.458766 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -572.103506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134937 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -177.021 Base-Backbone interact. energy: -0.137 local terms energy: -177.830744 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -55.474 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -568.396535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028357 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -178.049 Base-Backbone interact. energy: -0.286 local terms energy: -175.215384 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -552.032845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064844 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.851 local terms energy: -163.843205 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -504.516789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.665843 (E_RNA) where: Base-Base interactions energy: -342.656 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.080 local terms energy: -161.930035 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -440.505683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.505683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.771304 (E_RNA) where: Base-Base interactions energy: -306.327 where: short stacking energy: -141.578 Base-Backbone interact. energy: 4.539 local terms energy: -138.983319 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -312.257319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.257319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.314990 (E_RNA) where: Base-Base interactions energy: -193.795 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.291 local terms energy: -118.229147 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -329.119072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.119072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232953 (E_RNA) where: Base-Base interactions energy: -200.242 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.184 local terms energy: -128.807635 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -637.110740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.110740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.142324 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -198.266 Base-Backbone interact. energy: -0.018 local terms energy: -187.354747 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -612.540613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.540613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.651174 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -185.369 Base-Backbone interact. energy: -0.628 local terms energy: -181.900909 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -624.314051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.314051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.410060 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -189.919 Base-Backbone interact. energy: -1.299 local terms energy: -191.854070 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -580.213895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.213895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752547 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -179.906 Base-Backbone interact. energy: -0.601 local terms energy: -186.327066 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -579.816057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863334 (E_RNA) where: Base-Base interactions energy: -403.607 where: short stacking energy: -185.649 Base-Backbone interact. energy: -1.144 local terms energy: -175.112407 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -553.643875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.643875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.851185 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.912 local terms energy: -168.443358 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -505.496259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.496259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656876 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -162.168 Base-Backbone interact. energy: 0.799 local terms energy: -153.852767 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -437.207116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.207116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.391738 (E_RNA) where: Base-Base interactions energy: -286.274 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.296 local terms energy: -150.821200 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -323.919616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.919616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.245225 (E_RNA) where: Base-Base interactions energy: -203.624 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.544 local terms energy: -120.076857 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -324.246123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.246123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.303004 (E_RNA) where: Base-Base interactions energy: -214.304 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.462 local terms energy: -109.537697 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -629.583153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.583153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.623812 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -191.405 Base-Backbone interact. energy: -0.627 local terms energy: -186.424190 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -626.377548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.377548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657607 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -192.136 Base-Backbone interact. energy: -0.763 local terms energy: -191.642655 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -618.323616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.323616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609219 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -185.713 Base-Backbone interact. energy: -0.070 local terms energy: -178.444184 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -581.264010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.264010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379020 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -192.085 Base-Backbone interact. energy: -0.199 local terms energy: -186.896147 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -567.088386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164872 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -176.543 Base-Backbone interact. energy: -0.627 local terms energy: -177.290649 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -574.764476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.402754 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -177.252 Base-Backbone interact. energy: 0.715 local terms energy: -179.969953 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -496.456543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.592373 (E_RNA) where: Base-Base interactions energy: -349.392 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.482 local terms energy: -146.718057 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -451.041620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.041620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.041620 (E_RNA) where: Base-Base interactions energy: -302.778 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.636 local terms energy: -147.628176 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -313.445763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.445763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.804006 (E_RNA) where: Base-Base interactions energy: -191.296 where: short stacking energy: -106.204 Base-Backbone interact. energy: 0.666 local terms energy: -123.174207 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -314.084636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.084636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.219700 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.223 local terms energy: -107.970140 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -628.720926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.720926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.720926 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -192.628 Base-Backbone interact. energy: 0.475 local terms energy: -194.803120 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -626.235698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.235698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.337316 (E_RNA) where: Base-Base interactions energy: -450.190 where: short stacking energy: -195.647 Base-Backbone interact. energy: -1.247 local terms energy: -174.900449 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -598.805184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660947 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -194.688 Base-Backbone interact. energy: -0.439 local terms energy: -197.341396 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -605.827751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.984234 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -182.830 Base-Backbone interact. energy: -0.947 local terms energy: -191.239123 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -567.499955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.499955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889172 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -172.735 Base-Backbone interact. energy: -1.212 local terms energy: -167.377233 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -562.527712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.119729 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.206 local terms energy: -160.730749 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -478.413064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.413064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.622341 (E_RNA) where: Base-Base interactions energy: -336.829 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.926 local terms energy: -140.867390 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -429.156659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.156659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.189729 (E_RNA) where: Base-Base interactions energy: -293.276 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.745 local terms energy: -135.168932 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -329.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.929469 (E_RNA) where: Base-Base interactions energy: -204.799 where: short stacking energy: -101.956 Base-Backbone interact. energy: -1.225 local terms energy: -123.905566 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -313.810179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.810179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.295891 (E_RNA) where: Base-Base interactions energy: -204.209 where: short stacking energy: -109.851 Base-Backbone interact. energy: -1.197 local terms energy: -108.889890 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -631.097767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.097767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.147363 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -184.910 Base-Backbone interact. energy: -0.290 local terms energy: -198.552710 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -624.732999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.732999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.772510 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -199.318 Base-Backbone interact. energy: -0.440 local terms energy: -186.104819 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -594.505764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.505764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837750 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -196.690 Base-Backbone interact. energy: -0.006 local terms energy: -185.150640 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -579.354584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.363490 (E_RNA) where: Base-Base interactions energy: -389.823 where: short stacking energy: -181.668 Base-Backbone interact. energy: -0.001 local terms energy: -189.539751 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -605.352873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529674 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -195.843 Base-Backbone interact. energy: -0.534 local terms energy: -170.063072 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -561.211516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.211516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338427 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -199.672 Base-Backbone interact. energy: -0.002 local terms energy: -164.260144 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -469.638534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.638534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.722659 (E_RNA) where: Base-Base interactions energy: -320.519 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.216 local terms energy: -148.987944 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -348.821855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.821855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224035 (E_RNA) where: Base-Base interactions energy: -218.409 where: short stacking energy: -125.141 Base-Backbone interact. energy: -1.454 local terms energy: -129.361054 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -448.916005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.916005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.690416 (E_RNA) where: Base-Base interactions energy: -304.639 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.760 local terms energy: -144.292207 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -292.471208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.471208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.732660 (E_RNA) where: Base-Base interactions energy: -172.228 where: short stacking energy: -80.802 Base-Backbone interact. energy: 0.132 local terms energy: -120.636974 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -634.301095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.301095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.354590 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -201.209 Base-Backbone interact. energy: -0.008 local terms energy: -185.040665 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -625.311774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.311774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.345483 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -198.914 Base-Backbone interact. energy: -0.469 local terms energy: -172.492632 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -585.318330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.318330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679701 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -185.537 Base-Backbone interact. energy: -0.938 local terms energy: -182.194155 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -581.456380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995147 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -194.155 Base-Backbone interact. energy: -0.833 local terms energy: -184.162084 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -594.499163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.650763 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -180.104 Base-Backbone interact. energy: -0.256 local terms energy: -170.546969 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -553.948878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.014247 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -167.310 Base-Backbone interact. energy: -1.068 local terms energy: -162.819274 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -484.744980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784463 (E_RNA) where: Base-Base interactions energy: -333.313 where: short stacking energy: -144.048 Base-Backbone interact. energy: -0.797 local terms energy: -150.674154 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -344.089427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.089427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.227830 (E_RNA) where: Base-Base interactions energy: -225.137 where: short stacking energy: -114.475 Base-Backbone interact. energy: -1.284 local terms energy: -117.807263 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -462.672376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.672376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.160498 (E_RNA) where: Base-Base interactions energy: -323.213 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.729 local terms energy: -139.217964 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -306.855338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.855338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.071477 (E_RNA) where: Base-Base interactions energy: -189.443 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.353 local terms energy: -117.275729 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -633.354943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.354943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.819871 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -200.144 Base-Backbone interact. energy: -0.248 local terms energy: -189.697350 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -631.725878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.725878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.787424 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -194.417 Base-Backbone interact. energy: -0.573 local terms energy: -192.676042 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -592.068172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.487881 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.147 local terms energy: -193.959320 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -607.991349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.991349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028118 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -185.502 Base-Backbone interact. energy: -0.897 local terms energy: -187.109688 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -579.030767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.194969 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -170.197 Base-Backbone interact. energy: 0.614 local terms energy: -182.307641 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -536.565809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583134 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.609 local terms energy: -170.696498 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -467.762867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.762867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.834034 (E_RNA) where: Base-Base interactions energy: -320.628 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.490 local terms energy: -146.715542 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -459.779678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.779678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.877497 (E_RNA) where: Base-Base interactions energy: -308.658 where: short stacking energy: -142.819 Base-Backbone interact. energy: -1.466 local terms energy: -149.753651 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -331.630865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.630865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.753660 (E_RNA) where: Base-Base interactions energy: -213.899 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.902 local terms energy: -116.952560 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -311.061277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.061277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.223091 (E_RNA) where: Base-Base interactions energy: -186.379 where: short stacking energy: -100.366 Base-Backbone interact. energy: -0.287 local terms energy: -124.557468 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -633.389233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.389233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.433876 (E_RNA) where: Base-Base interactions energy: -447.839 where: short stacking energy: -198.090 Base-Backbone interact. energy: -0.443 local terms energy: -185.151188 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -613.852908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.852908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.916525 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -185.092 Base-Backbone interact. energy: -1.213 local terms energy: -186.479369 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -615.985558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.985558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.010431 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -192.693 Base-Backbone interact. energy: -1.135 local terms energy: -176.908658 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -588.410365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549868 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -180.754 Base-Backbone interact. energy: -0.163 local terms energy: -183.428448 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -561.228384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510198 (E_RNA) where: Base-Base interactions energy: -383.301 where: short stacking energy: -180.039 Base-Backbone interact. energy: -0.346 local terms energy: -177.863621 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -554.673895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.673895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.970654 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.493 local terms energy: -163.344433 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -53.480 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -486.687028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.788099 (E_RNA) where: Base-Base interactions energy: -330.390 where: short stacking energy: -151.954 Base-Backbone interact. energy: 0.179 local terms energy: -156.576574 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -426.754649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.754649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.945784 (E_RNA) where: Base-Base interactions energy: -283.947 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.311 local terms energy: -142.687307 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -327.671978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.671978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.013694 (E_RNA) where: Base-Base interactions energy: -205.089 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.264 local terms energy: -122.661352 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -300.263092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.263092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.359927 (E_RNA) where: Base-Base interactions energy: -176.671 where: short stacking energy: -83.182 Base-Backbone interact. energy: -0.915 local terms energy: -122.774609 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -637.630954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.630954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.705429 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -201.403 Base-Backbone interact. energy: -0.278 local terms energy: -190.978372 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -620.684471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.684471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.810999 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -191.636 Base-Backbone interact. energy: -0.283 local terms energy: -185.195780 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -611.454669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.454669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.635142 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -177.705 Base-Backbone interact. energy: -0.794 local terms energy: -171.369887 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -581.612076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654458 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -186.035 Base-Backbone interact. energy: -0.590 local terms energy: -177.578132 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -578.317644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.449048 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -180.979 Base-Backbone interact. energy: -0.237 local terms energy: -166.689780 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -566.244950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525718 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -180.867 Base-Backbone interact. energy: -0.327 local terms energy: -168.022225 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -487.543238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.543238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.686642 (E_RNA) where: Base-Base interactions energy: -342.217 where: short stacking energy: -153.653 Base-Backbone interact. energy: -1.092 local terms energy: -144.378118 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -438.569256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.569256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.734638 (E_RNA) where: Base-Base interactions energy: -292.432 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.289 local terms energy: -146.013809 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -346.675440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.675440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.183198 (E_RNA) where: Base-Base interactions energy: -225.456 where: short stacking energy: -99.629 Base-Backbone interact. energy: 0.199 local terms energy: -121.926211 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -337.283656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.283656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654038 (E_RNA) where: Base-Base interactions energy: -228.989 where: short stacking energy: -103.940 Base-Backbone interact. energy: 0.546 local terms energy: -109.210533 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -642.656559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.656559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.753050 (E_RNA) where: Base-Base interactions energy: -451.198 where: short stacking energy: -201.250 Base-Backbone interact. energy: -1.194 local terms energy: -190.360315 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -627.224330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.224330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.509305 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -196.108 Base-Backbone interact. energy: -0.021 local terms energy: -188.257431 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -606.839701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.839701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863683 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -182.948 Base-Backbone interact. energy: -0.069 local terms energy: -176.953770 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -584.700579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.700579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803371 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -191.501 Base-Backbone interact. energy: -0.326 local terms energy: -172.681365 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -581.460631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480038 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -181.275 Base-Backbone interact. energy: -0.235 local terms energy: -174.794843 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -566.578370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.578370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820061 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.897 local terms energy: -173.115367 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -505.936039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.936039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.977494 (E_RNA) where: Base-Base interactions energy: -347.630 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.404 local terms energy: -157.943636 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -461.746494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.746494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191203 (E_RNA) where: Base-Base interactions energy: -303.453 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.550 local terms energy: -158.188468 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -378.230212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.230212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.333027 (E_RNA) where: Base-Base interactions energy: -258.906 where: short stacking energy: -115.838 Base-Backbone interact. energy: -0.264 local terms energy: -119.162640 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -300.268943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.498694 (E_RNA) where: Base-Base interactions energy: -185.388 where: short stacking energy: -98.024 Base-Backbone interact. energy: 0.149 local terms energy: -115.259686 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -634.382421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.382421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.482739 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -194.670 Base-Backbone interact. energy: 0.233 local terms energy: -193.418907 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -630.318984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.318984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.470275 (E_RNA) where: Base-Base interactions energy: -445.757 where: short stacking energy: -196.201 Base-Backbone interact. energy: 0.604 local terms energy: -185.316693 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -616.594115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.594115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.738981 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -190.958 Base-Backbone interact. energy: -0.497 local terms energy: -191.280416 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -585.755012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.755012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871617 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.607 local terms energy: -171.146733 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -568.899349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.899349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127749 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.023 local terms energy: -177.310231 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -557.554869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.814811 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.091 local terms energy: -170.454919 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -494.259270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.259270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263432 (E_RNA) where: Base-Base interactions energy: -341.539 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.926 local terms energy: -151.797531 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -461.411517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.411517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.751225 (E_RNA) where: Base-Base interactions energy: -319.508 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.042 local terms energy: -142.201345 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -412.306280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.306280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.092737 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -128.045 Base-Backbone interact. energy: 0.942 local terms energy: -153.548530 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -302.328514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.328514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.665937 (E_RNA) where: Base-Base interactions energy: -191.826 where: short stacking energy: -99.957 Base-Backbone interact. energy: 2.638 local terms energy: -113.477752 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -646.192214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.192214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.315258 (E_RNA) where: Base-Base interactions energy: -451.769 where: short stacking energy: -205.684 Base-Backbone interact. energy: -0.138 local terms energy: -194.408158 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -625.092972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.157779 (E_RNA) where: Base-Base interactions energy: -445.053 where: short stacking energy: -203.659 Base-Backbone interact. energy: -0.018 local terms energy: -180.086170 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -607.263570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.263570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657863 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -187.087 Base-Backbone interact. energy: -0.029 local terms energy: -182.839544 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -573.233218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421812 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -178.374 Base-Backbone interact. energy: -0.897 local terms energy: -159.836812 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -565.332799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.332799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438289 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -183.983 Base-Backbone interact. energy: -1.814 local terms energy: -180.231783 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -549.378404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.378404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388777 (E_RNA) where: Base-Base interactions energy: -379.487 where: short stacking energy: -179.304 Base-Backbone interact. energy: -0.003 local terms energy: -169.898038 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -477.907005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.907005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.997956 (E_RNA) where: Base-Base interactions energy: -320.961 where: short stacking energy: -141.542 Base-Backbone interact. energy: -1.942 local terms energy: -155.094720 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -451.855449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.855449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045698 (E_RNA) where: Base-Base interactions energy: -316.817 where: short stacking energy: -136.563 Base-Backbone interact. energy: 1.414 local terms energy: -136.642681 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -422.481987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.481987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.629370 (E_RNA) where: Base-Base interactions energy: -289.011 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.206 local terms energy: -133.411903 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -314.748629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.748629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.748629 (E_RNA) where: Base-Base interactions energy: -206.424 where: short stacking energy: -106.109 Base-Backbone interact. energy: -0.464 local terms energy: -107.860723 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -629.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.208896 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -198.548 Base-Backbone interact. energy: -0.088 local terms energy: -183.366329 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -625.928422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.928422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.968781 (E_RNA) where: Base-Base interactions energy: -448.373 where: short stacking energy: -198.114 Base-Backbone interact. energy: -0.166 local terms energy: -177.430057 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -613.970004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.970004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.214754 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -197.377 Base-Backbone interact. energy: -1.188 local terms energy: -178.454320 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -582.164985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.164985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208189 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -186.577 Base-Backbone interact. energy: -0.027 local terms energy: -184.935235 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -571.430480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.430480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.657903 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -184.438 Base-Backbone interact. energy: -0.910 local terms energy: -178.497634 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -472.297416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400861 (E_RNA) where: Base-Base interactions energy: -335.361 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.231 local terms energy: -136.809109 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -527.799036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.799036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.799036 (E_RNA) where: Base-Base interactions energy: -360.201 where: short stacking energy: -160.120 Base-Backbone interact. energy: 1.372 local terms energy: -168.970283 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -451.153367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.153367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.478241 (E_RNA) where: Base-Base interactions energy: -315.924 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.574 local terms energy: -134.979847 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -433.492252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.492252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.678166 (E_RNA) where: Base-Base interactions energy: -298.794 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.291 local terms energy: -134.593024 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -309.619773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.619773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.668661 (E_RNA) where: Base-Base interactions energy: -194.168 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.569 local terms energy: -114.932151 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -622.090977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.090977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.090977 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -195.174 Base-Backbone interact. energy: -0.022 local terms energy: -177.929970 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -622.286580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.286580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.514180 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.429 local terms energy: -193.598661 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -609.531179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.531179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832893 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -186.035 Base-Backbone interact. energy: 0.071 local terms energy: -176.892792 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -581.191663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.191663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320594 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -181.703 Base-Backbone interact. energy: -1.153 local terms energy: -180.401993 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -566.244714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405639 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -176.536 Base-Backbone interact. energy: -1.007 local terms energy: -169.433966 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -479.672941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.672941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.832784 (E_RNA) where: Base-Base interactions energy: -335.333 where: short stacking energy: -143.580 Base-Backbone interact. energy: -1.625 local terms energy: -142.875604 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -521.279188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373370 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.066 local terms energy: -158.363185 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -445.072460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.072460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.294791 (E_RNA) where: Base-Base interactions energy: -302.188 where: short stacking energy: -130.727 Base-Backbone interact. energy: 0.690 local terms energy: -143.797484 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -431.266378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.266378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.819247 (E_RNA) where: Base-Base interactions energy: -291.934 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.566 local terms energy: -139.319930 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -310.222353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.222353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.971107 (E_RNA) where: Base-Base interactions energy: -186.607 where: short stacking energy: -103.652 Base-Backbone interact. energy: 4.470 local terms energy: -128.834362 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -613.446807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.446807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.536366 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -196.520 Base-Backbone interact. energy: -0.927 local terms energy: -175.378843 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -622.175767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.175767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.479804 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -195.442 Base-Backbone interact. energy: -0.016 local terms energy: -186.830080 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -609.006657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.006657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.103852 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -186.124 Base-Backbone interact. energy: -0.129 local terms energy: -185.995024 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.978782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057027 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -183.416 Base-Backbone interact. energy: -0.032 local terms energy: -179.349218 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.422742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.422742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627625 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -184.590 Base-Backbone interact. energy: -0.393 local terms energy: -176.391308 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -505.068563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.068563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.140793 (E_RNA) where: Base-Base interactions energy: -341.920 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.393 local terms energy: -162.828130 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -475.083155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.083155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.299696 (E_RNA) where: Base-Base interactions energy: -329.471 where: short stacking energy: -145.194 Base-Backbone interact. energy: 0.031 local terms energy: -145.858757 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -436.471622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.471622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.169523 (E_RNA) where: Base-Base interactions energy: -295.415 where: short stacking energy: -114.964 Base-Backbone interact. energy: -1.510 local terms energy: -140.244535 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -439.547977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.547977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.723789 (E_RNA) where: Base-Base interactions energy: -300.703 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.132 local terms energy: -138.889398 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -320.805626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.805626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.864348 (E_RNA) where: Base-Base interactions energy: -203.280 where: short stacking energy: -102.231 Base-Backbone interact. energy: -1.750 local terms energy: -115.834070 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -624.597326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.597326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.645661 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -191.989 Base-Backbone interact. energy: -0.871 local terms energy: -178.718166 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -622.589864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.589864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.616415 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -193.145 Base-Backbone interact. energy: -0.729 local terms energy: -181.585857 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -595.739625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755737 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -189.257 Base-Backbone interact. energy: -0.799 local terms energy: -170.837303 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -609.091970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.091970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144889 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -185.044 Base-Backbone interact. energy: -1.217 local terms energy: -187.341955 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -562.936998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.988749 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -183.696 Base-Backbone interact. energy: -0.047 local terms energy: -161.152392 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -486.365343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.365343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.717282 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.987 local terms energy: -150.154991 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -454.944919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.944919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.182101 (E_RNA) where: Base-Base interactions energy: -323.213 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.337 local terms energy: -131.632801 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -445.480350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.480350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636432 (E_RNA) where: Base-Base interactions energy: -306.956 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.029 local terms energy: -138.651279 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -456.150143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.150143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.275513 (E_RNA) where: Base-Base interactions energy: -313.849 where: short stacking energy: -135.940 Base-Backbone interact. energy: -1.392 local terms energy: -141.035476 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -302.678617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.678617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.928750 (E_RNA) where: Base-Base interactions energy: -186.891 where: short stacking energy: -90.394 Base-Backbone interact. energy: -2.512 local terms energy: -113.525507 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -634.764432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.764432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.780679 (E_RNA) where: Base-Base interactions energy: -454.699 where: short stacking energy: -193.853 Base-Backbone interact. energy: -0.297 local terms energy: -179.784979 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -620.665505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.665505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.702485 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -196.820 Base-Backbone interact. energy: -0.697 local terms energy: -184.673638 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -589.611230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.712474 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -180.561 Base-Backbone interact. energy: -1.069 local terms energy: -178.894931 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -595.942815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984960 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -179.335 Base-Backbone interact. energy: -0.642 local terms energy: -182.956556 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.186907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254930 (E_RNA) where: Base-Base interactions energy: -397.040 where: short stacking energy: -178.570 Base-Backbone interact. energy: -0.003 local terms energy: -178.211017 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -487.632162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.632162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.821993 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -165.100 Base-Backbone interact. energy: -1.883 local terms energy: -152.940596 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -444.273745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.273745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.327916 (E_RNA) where: Base-Base interactions energy: -296.764 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.698 local terms energy: -146.866080 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -411.794129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.794129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.794283 (E_RNA) where: Base-Base interactions energy: -279.657 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.377 local terms energy: -131.759823 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -396.357473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.357473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.833037 (E_RNA) where: Base-Base interactions energy: -272.079 where: short stacking energy: -111.522 Base-Backbone interact. energy: -1.380 local terms energy: -123.373731 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -327.842447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.974345 (E_RNA) where: Base-Base interactions energy: -205.673 where: short stacking energy: -114.416 Base-Backbone interact. energy: 0.711 local terms energy: -123.011658 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -633.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.053819 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -196.242 Base-Backbone interact. energy: -0.637 local terms energy: -188.208442 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -619.454197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.454197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.454950 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -195.305 Base-Backbone interact. energy: -0.011 local terms energy: -176.684874 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -601.927810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.927810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002952 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -182.718 Base-Backbone interact. energy: -0.352 local terms energy: -181.674523 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -584.082990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504940 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -177.880 Base-Backbone interact. energy: 1.369 local terms energy: -179.992969 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.762481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.762481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863459 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -176.634 Base-Backbone interact. energy: -0.404 local terms energy: -173.104383 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -502.139200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.241460 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -169.222 Base-Backbone interact. energy: 0.859 local terms energy: -157.302880 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -438.114921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.114921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.436897 (E_RNA) where: Base-Base interactions energy: -284.521 where: short stacking energy: -138.405 Base-Backbone interact. energy: 0.428 local terms energy: -154.343431 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -404.925533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.925533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.925533 (E_RNA) where: Base-Base interactions energy: -272.133 where: short stacking energy: -128.810 Base-Backbone interact. energy: 0.163 local terms energy: -132.955681 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -384.267575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.267575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.486673 (E_RNA) where: Base-Base interactions energy: -246.826 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.372 local terms energy: -137.288778 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -323.005584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.005584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.034346 (E_RNA) where: Base-Base interactions energy: -204.259 where: short stacking energy: -116.034 Base-Backbone interact. energy: 1.876 local terms energy: -120.651370 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -628.740626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.740626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.874358 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -197.686 Base-Backbone interact. energy: -0.283 local terms energy: -186.365092 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -621.705890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.705890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.741468 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -185.288 Base-Backbone interact. energy: -0.010 local terms energy: -184.135063 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -615.789345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.794408 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -187.653 Base-Backbone interact. energy: -0.376 local terms energy: -181.979856 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -580.031338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195361 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -185.565 Base-Backbone interact. energy: -0.339 local terms energy: -180.219028 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -571.374629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585730 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -166.348 Base-Backbone interact. energy: 0.679 local terms energy: -173.003258 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -490.599498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.599498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.857767 (E_RNA) where: Base-Base interactions energy: -327.725 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.509 local terms energy: -162.623561 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -419.965967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.965967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.135807 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -132.883 Base-Backbone interact. energy: 0.630 local terms energy: -149.995249 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -417.037780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.037780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.430728 (E_RNA) where: Base-Base interactions energy: -285.263 where: short stacking energy: -125.918 Base-Backbone interact. energy: -1.317 local terms energy: -130.850851 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -413.746842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.746842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.801227 (E_RNA) where: Base-Base interactions energy: -287.518 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.400 local terms energy: -125.882656 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -342.849206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.849206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.966024 (E_RNA) where: Base-Base interactions energy: -225.729 where: short stacking energy: -114.486 Base-Backbone interact. energy: 0.153 local terms energy: -117.390047 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -629.775574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.775574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.775574 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -194.791 Base-Backbone interact. energy: -0.817 local terms energy: -186.749728 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -611.299928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.299928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346061 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -188.969 Base-Backbone interact. energy: -0.289 local terms energy: -174.990029 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -622.597026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.597026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.621377 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -188.909 Base-Backbone interact. energy: -0.784 local terms energy: -179.170860 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -591.874186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.874186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093925 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -192.128 Base-Backbone interact. energy: -0.000 local terms energy: -183.819439 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -577.630768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759828 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.001 local terms energy: -182.327658 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -474.117554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.117554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.398901 (E_RNA) where: Base-Base interactions energy: -323.639 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.835 local terms energy: -149.924482 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -433.913161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.913161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.329209 (E_RNA) where: Base-Base interactions energy: -313.156 where: short stacking energy: -130.992 Base-Backbone interact. energy: -1.396 local terms energy: -119.777483 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -421.576606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.576606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.770054 (E_RNA) where: Base-Base interactions energy: -283.749 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.332 local terms energy: -137.688897 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -404.825920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.825920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.900252 (E_RNA) where: Base-Base interactions energy: -278.225 where: short stacking energy: -115.779 Base-Backbone interact. energy: 0.131 local terms energy: -126.806156 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -320.162538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.162538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.318167 (E_RNA) where: Base-Base interactions energy: -183.953 where: short stacking energy: -91.751 Base-Backbone interact. energy: -1.189 local terms energy: -135.175581 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -633.643080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.659730 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -186.250 Base-Backbone interact. energy: -1.616 local terms energy: -191.182794 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -624.040015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.040015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.348450 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -195.750 Base-Backbone interact. energy: -1.128 local terms energy: -191.014395 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -614.923649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.923649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.963912 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -190.636 Base-Backbone interact. energy: 0.187 local terms energy: -181.671188 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -590.802906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129196 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -183.418 Base-Backbone interact. energy: -1.318 local terms energy: -185.638717 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.486517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516531 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -193.529 Base-Backbone interact. energy: -0.503 local terms energy: -183.059774 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -423.866673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.866673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.909361 (E_RNA) where: Base-Base interactions energy: -274.328 where: short stacking energy: -128.756 Base-Backbone interact. energy: 0.232 local terms energy: -149.813587 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -476.853112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.853112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.929540 (E_RNA) where: Base-Base interactions energy: -321.572 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.439 local terms energy: -154.917948 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -421.015179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.015179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.160687 (E_RNA) where: Base-Base interactions energy: -277.224 where: short stacking energy: -127.933 Base-Backbone interact. energy: 2.740 local terms energy: -146.676880 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -440.160051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.160051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.725474 (E_RNA) where: Base-Base interactions energy: -299.410 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.340 local terms energy: -140.975091 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -336.431660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.431660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.609381 (E_RNA) where: Base-Base interactions energy: -213.696 where: short stacking energy: -107.917 Base-Backbone interact. energy: -2.173 local terms energy: -120.740946 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -638.152040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.152040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230526 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -199.090 Base-Backbone interact. energy: -0.169 local terms energy: -190.402679 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -621.035702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.035702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.129524 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -196.119 Base-Backbone interact. energy: -0.508 local terms energy: -183.779197 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -612.099370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.099370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.126556 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -195.520 Base-Backbone interact. energy: -0.163 local terms energy: -172.134689 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.007714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.185809 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -185.836 Base-Backbone interact. energy: -0.300 local terms energy: -178.937586 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -576.959830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112753 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -179.190 Base-Backbone interact. energy: -1.087 local terms energy: -177.673321 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -452.499158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.499158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.659851 (E_RNA) where: Base-Base interactions energy: -295.923 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.030 local terms energy: -156.706716 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -491.970240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.970240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.136195 (E_RNA) where: Base-Base interactions energy: -329.829 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.484 local terms energy: -161.824007 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -386.618049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.618049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152896 (E_RNA) where: Base-Base interactions energy: -244.434 where: short stacking energy: -113.206 Base-Backbone interact. energy: 0.256 local terms energy: -143.974804 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -24.439 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -421.650149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.650149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.810686 (E_RNA) where: Base-Base interactions energy: -283.601 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.280 local terms energy: -137.929787 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -307.831511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.831511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.520369 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -82.658 Base-Backbone interact. energy: 0.676 local terms energy: -105.733315 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -623.489000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.489000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.536821 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -201.437 Base-Backbone interact. energy: -0.286 local terms energy: -177.576805 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -632.650198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.650198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.694237 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -195.591 Base-Backbone interact. energy: -0.885 local terms energy: -193.519423 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -617.141757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.141757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.277373 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -195.197 Base-Backbone interact. energy: -0.003 local terms energy: -175.988233 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -579.864889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090874 (E_RNA) where: Base-Base interactions energy: -407.801 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.758 local terms energy: -171.531794 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -585.157847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.157847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662774 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -182.067 Base-Backbone interact. energy: -0.008 local terms energy: -174.375041 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -499.297170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.297170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.441054 (E_RNA) where: Base-Base interactions energy: -334.010 where: short stacking energy: -162.691 Base-Backbone interact. energy: -1.473 local terms energy: -163.958676 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -460.497036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.497036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.580170 (E_RNA) where: Base-Base interactions energy: -309.625 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.357 local terms energy: -150.598557 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -409.982611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.982611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.092019 (E_RNA) where: Base-Base interactions energy: -266.136 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.365 local terms energy: -143.590407 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -421.292788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.292788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.612635 (E_RNA) where: Base-Base interactions energy: -279.549 where: short stacking energy: -129.112 Base-Backbone interact. energy: -0.451 local terms energy: -141.612624 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -315.617516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.617516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.983629 (E_RNA) where: Base-Base interactions energy: -190.872 where: short stacking energy: -94.482 Base-Backbone interact. energy: -0.341 local terms energy: -124.770492 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -634.552643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.552643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.664563 (E_RNA) where: Base-Base interactions energy: -448.584 where: short stacking energy: -200.362 Base-Backbone interact. energy: 0.420 local terms energy: -186.500839 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -625.455386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.455386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.511579 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -193.810 Base-Backbone interact. energy: -1.502 local terms energy: -191.294453 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -615.859147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.859147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.932842 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -186.682 Base-Backbone interact. energy: -0.582 local terms energy: -186.008196 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -569.763795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.763795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004874 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -180.781 Base-Backbone interact. energy: -0.004 local terms energy: -176.252815 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -575.732393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.732393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.919223 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.240 local terms energy: -181.807531 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -485.226954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.226954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.310946 (E_RNA) where: Base-Base interactions energy: -331.899 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.973 local terms energy: -152.439087 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -453.570712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.570712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.746204 (E_RNA) where: Base-Base interactions energy: -292.872 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.236 local terms energy: -160.638138 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -433.735330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.735330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.953656 (E_RNA) where: Base-Base interactions energy: -284.479 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.011 local terms energy: -149.463227 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -427.307664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.307664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.910661 (E_RNA) where: Base-Base interactions energy: -284.208 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.196 local terms energy: -143.507027 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -322.276195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.276195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.687939 (E_RNA) where: Base-Base interactions energy: -189.680 where: short stacking energy: -108.340 Base-Backbone interact. energy: -0.232 local terms energy: -132.775687 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -634.327812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.327812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.665362 (E_RNA) where: Base-Base interactions energy: -451.861 where: short stacking energy: -208.325 Base-Backbone interact. energy: -1.048 local terms energy: -181.756230 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -616.625226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.625226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.641839 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -188.415 Base-Backbone interact. energy: -0.625 local terms energy: -182.335746 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -606.808389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.854629 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -193.966 Base-Backbone interact. energy: -0.594 local terms energy: -171.702304 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -598.002097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.364624 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -176.363 Base-Backbone interact. energy: -0.009 local terms energy: -195.860396 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -568.746707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824037 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -181.758 Base-Backbone interact. energy: -0.930 local terms energy: -176.811530 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -478.966265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.966265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.078407 (E_RNA) where: Base-Base interactions energy: -325.829 where: short stacking energy: -150.590 Base-Backbone interact. energy: 0.948 local terms energy: -154.196877 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -469.258035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.258035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.398800 (E_RNA) where: Base-Base interactions energy: -321.448 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.229 local terms energy: -147.722101 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -434.759139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.759139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.950592 (E_RNA) where: Base-Base interactions energy: -280.002 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.606 local terms energy: -154.342748 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -431.594552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.594552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032667 (E_RNA) where: Base-Base interactions energy: -283.950 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.015 local terms energy: -148.068109 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -315.291968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.291968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.058177 (E_RNA) where: Base-Base interactions energy: -188.873 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.281 local terms energy: -126.903940 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -638.015361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.015361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.020166 (E_RNA) where: Base-Base interactions energy: -448.271 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.632 local terms energy: -189.117504 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -625.692075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.692075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.698190 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -202.326 Base-Backbone interact. energy: -0.005 local terms energy: -176.366329 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -604.174531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.340095 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -180.605 Base-Backbone interact. energy: -0.330 local terms energy: -191.114183 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -615.949417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.949417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.011481 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -182.978 Base-Backbone interact. energy: -0.653 local terms energy: -181.720888 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -523.237315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.237315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.310479 (E_RNA) where: Base-Base interactions energy: -369.490 where: short stacking energy: -164.903 Base-Backbone interact. energy: -2.119 local terms energy: -151.702176 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -553.532940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.532940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697957 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.472 local terms energy: -173.050482 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -480.494827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.494827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.743582 (E_RNA) where: Base-Base interactions energy: -327.109 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.036 local terms energy: -153.598573 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -425.690830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.690830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.137908 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.134 local terms energy: -127.252819 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -360.332659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.332659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.154852 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -120.672 Base-Backbone interact. energy: -1.101 local terms energy: -132.608672 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -298.592684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.592684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.736058 (E_RNA) where: Base-Base interactions energy: -187.950 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.084 local terms energy: -110.701701 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -630.190109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.190109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.261316 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -198.766 Base-Backbone interact. energy: -1.850 local terms energy: -184.600152 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -619.825454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.825454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.931394 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -197.648 Base-Backbone interact. energy: -0.390 local terms energy: -183.972420 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -586.003303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201225 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -179.817 Base-Backbone interact. energy: -1.054 local terms energy: -182.155232 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -608.594439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.594439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.662377 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -190.204 Base-Backbone interact. energy: -0.115 local terms energy: -183.706645 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -521.345699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.345699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.509413 (E_RNA) where: Base-Base interactions energy: -346.947 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.027 local terms energy: -174.535006 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -549.305772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.305772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684046 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -161.101 Base-Backbone interact. energy: 0.212 local terms energy: -163.622517 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -464.369067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.369067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.708085 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -146.641 Base-Backbone interact. energy: -1.531 local terms energy: -147.215991 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -402.310315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.310315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.433500 (E_RNA) where: Base-Base interactions energy: -280.588 where: short stacking energy: -137.482 Base-Backbone interact. energy: 0.341 local terms energy: -122.187457 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -343.409147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.409147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.502280 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.712 local terms energy: -133.635876 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -297.034507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.034507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.046600 (E_RNA) where: Base-Base interactions energy: -171.887 where: short stacking energy: -83.062 Base-Backbone interact. energy: -0.389 local terms energy: -124.771209 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -629.147670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.147670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.574091 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -191.734 Base-Backbone interact. energy: -0.941 local terms energy: -189.679956 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -55.280 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -636.303251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.303251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.384835 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -198.925 Base-Backbone interact. energy: 0.432 local terms energy: -191.446849 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -605.519675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691310 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -185.984 Base-Backbone interact. energy: -0.887 local terms energy: -187.466310 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -595.485271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.485271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843468 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.001 local terms energy: -186.260079 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -550.281523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739350 (E_RNA) where: Base-Base interactions energy: -379.405 where: short stacking energy: -171.935 Base-Backbone interact. energy: -1.025 local terms energy: -170.310094 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -501.837792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.837792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.029023 (E_RNA) where: Base-Base interactions energy: -331.497 where: short stacking energy: -154.653 Base-Backbone interact. energy: -1.711 local terms energy: -168.821593 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -479.077938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.077938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.183886 (E_RNA) where: Base-Base interactions energy: -318.953 where: short stacking energy: -150.993 Base-Backbone interact. energy: 0.811 local terms energy: -161.041397 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -415.581339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.581339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.581339 (E_RNA) where: Base-Base interactions energy: -276.784 where: short stacking energy: -134.709 Base-Backbone interact. energy: 2.489 local terms energy: -141.285859 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -340.522459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.522459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.843916 (E_RNA) where: Base-Base interactions energy: -231.410 where: short stacking energy: -115.844 Base-Backbone interact. energy: 1.873 local terms energy: -111.306334 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -331.627340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.627340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.712263 (E_RNA) where: Base-Base interactions energy: -210.759 where: short stacking energy: -96.988 Base-Backbone interact. energy: -0.274 local terms energy: -120.678921 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -628.496470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.496470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.673500 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -199.973 Base-Backbone interact. energy: -0.542 local terms energy: -185.030765 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -623.955183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.955183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.123272 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -194.941 Base-Backbone interact. energy: -0.007 local terms energy: -192.312911 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -616.372980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.372980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.494602 (E_RNA) where: Base-Base interactions energy: -435.030 where: short stacking energy: -187.977 Base-Backbone interact. energy: -0.325 local terms energy: -181.139585 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -575.866059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.866059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328129 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -180.644 Base-Backbone interact. energy: -0.348 local terms energy: -178.721874 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -540.421247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.421247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808134 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.961 local terms energy: -159.014388 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -517.771723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.833579 (E_RNA) where: Base-Base interactions energy: -341.771 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.733 local terms energy: -175.330173 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -483.936319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.936319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.062409 (E_RNA) where: Base-Base interactions energy: -333.188 where: short stacking energy: -156.261 Base-Backbone interact. energy: 0.056 local terms energy: -150.930926 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -429.710584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.710584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.544199 (E_RNA) where: Base-Base interactions energy: -300.098 where: short stacking energy: -130.105 Base-Backbone interact. energy: -2.882 local terms energy: -127.563868 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -306.548867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.548867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.876000 (E_RNA) where: Base-Base interactions energy: -186.550 where: short stacking energy: -104.813 Base-Backbone interact. energy: 0.122 local terms energy: -120.448206 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -302.574932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.574932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.663901 (E_RNA) where: Base-Base interactions energy: -181.781 where: short stacking energy: -88.435 Base-Backbone interact. energy: 1.595 local terms energy: -122.477207 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -637.757881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.757881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.761658 (E_RNA) where: Base-Base interactions energy: -453.952 where: short stacking energy: -208.223 Base-Backbone interact. energy: -0.030 local terms energy: -183.780020 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -625.993439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.993439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.993439 (E_RNA) where: Base-Base interactions energy: -440.243 where: short stacking energy: -192.123 Base-Backbone interact. energy: -0.527 local terms energy: -185.223669 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -594.023774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243780 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.886 local terms energy: -180.967832 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -600.643386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.730299 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -188.579 Base-Backbone interact. energy: -0.094 local terms energy: -173.579924 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -543.751422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911706 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.840 local terms energy: -157.414893 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -505.813083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.813083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947251 (E_RNA) where: Base-Base interactions energy: -351.725 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.868 local terms energy: -153.354345 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -443.002793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.002793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.179694 (E_RNA) where: Base-Base interactions energy: -301.727 where: short stacking energy: -134.604 Base-Backbone interact. energy: 1.073 local terms energy: -142.525618 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -475.579755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.579755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.739191 (E_RNA) where: Base-Base interactions energy: -324.101 where: short stacking energy: -136.988 Base-Backbone interact. energy: -1.152 local terms energy: -150.486420 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -341.007534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.007534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.241300 (E_RNA) where: Base-Base interactions energy: -218.726 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.027 local terms energy: -122.488330 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -316.074371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.074371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.553779 (E_RNA) where: Base-Base interactions energy: -190.641 where: short stacking energy: -101.651 Base-Backbone interact. energy: 0.353 local terms energy: -126.265788 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -620.482440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.482440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.585557 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -193.481 Base-Backbone interact. energy: -0.457 local terms energy: -185.976383 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -624.490357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.490357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.969218 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -180.913 Base-Backbone interact. energy: -0.005 local terms energy: -188.460834 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -592.251500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.361971 (E_RNA) where: Base-Base interactions energy: -411.087 where: short stacking energy: -178.459 Base-Backbone interact. energy: -0.236 local terms energy: -181.038985 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -604.748338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038185 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -185.829 Base-Backbone interact. energy: -0.894 local terms energy: -181.086156 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -539.793407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.793407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818577 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.261 local terms energy: -156.066218 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -507.410709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.410709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.619444 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.335 local terms energy: -158.488195 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -480.441910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.441910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.601207 (E_RNA) where: Base-Base interactions energy: -338.770 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.261 local terms energy: -141.569604 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -473.516085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.516085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.204782 (E_RNA) where: Base-Base interactions energy: -321.284 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.676 local terms energy: -152.244939 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -332.381137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.381137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.609995 (E_RNA) where: Base-Base interactions energy: -209.431 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.436 local terms energy: -122.743361 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -300.848749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.848749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.901128 (E_RNA) where: Base-Base interactions energy: -189.609 where: short stacking energy: -93.257 Base-Backbone interact. energy: -0.542 local terms energy: -110.749448 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -626.571468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.571468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.586597 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -185.414 Base-Backbone interact. energy: -0.830 local terms energy: -185.065863 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -617.553040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.553040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.774481 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -193.814 Base-Backbone interact. energy: 1.021 local terms energy: -190.752416 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -613.918107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979345 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -185.416 Base-Backbone interact. energy: -1.687 local terms energy: -184.746213 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -572.279661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599829 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -183.288 Base-Backbone interact. energy: -0.887 local terms energy: -172.805924 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -543.884152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.884152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943472 (E_RNA) where: Base-Base interactions energy: -374.443 where: short stacking energy: -183.377 Base-Backbone interact. energy: -0.154 local terms energy: -169.345645 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -506.288323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.288323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.660995 (E_RNA) where: Base-Base interactions energy: -353.500 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.024 local terms energy: -153.137155 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -465.611629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.611629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.780314 (E_RNA) where: Base-Base interactions energy: -322.420 where: short stacking energy: -131.424 Base-Backbone interact. energy: -0.368 local terms energy: -142.991793 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -463.790848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.790848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.999395 (E_RNA) where: Base-Base interactions energy: -306.513 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.269 local terms energy: -157.217044 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -331.631125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.631125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.770957 (E_RNA) where: Base-Base interactions energy: -192.762 where: short stacking energy: -112.027 Base-Backbone interact. energy: 0.458 local terms energy: -139.466658 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -311.146086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.146086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.472183 (E_RNA) where: Base-Base interactions energy: -202.985 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.581 local terms energy: -107.906359 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -629.918244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.918244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.951078 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -193.628 Base-Backbone interact. energy: -0.296 local terms energy: -184.695605 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -628.326297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.326297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.326297 (E_RNA) where: Base-Base interactions energy: -446.613 where: short stacking energy: -203.777 Base-Backbone interact. energy: -0.442 local terms energy: -181.270905 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -609.023376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504276 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -190.992 Base-Backbone interact. energy: -0.030 local terms energy: -183.883762 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -571.307709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345143 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -176.309 Base-Backbone interact. energy: -1.030 local terms energy: -170.438948 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -504.715234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.715234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108923 (E_RNA) where: Base-Base interactions energy: -364.722 where: short stacking energy: -169.734 Base-Backbone interact. energy: -1.557 local terms energy: -138.829348 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -486.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.338994 (E_RNA) where: Base-Base interactions energy: -331.837 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.516 local terms energy: -153.985919 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -482.389228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.389228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.974166 (E_RNA) where: Base-Base interactions energy: -337.555 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.339 local terms energy: -145.079407 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -466.809095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.809095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.896567 (E_RNA) where: Base-Base interactions energy: -309.245 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.601 local terms energy: -157.050485 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -365.001037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.001037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.014629 (E_RNA) where: Base-Base interactions energy: -242.373 where: short stacking energy: -125.500 Base-Backbone interact. energy: -0.099 local terms energy: -122.542454 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -312.893345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.893345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.204990 (E_RNA) where: Base-Base interactions energy: -199.914 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.540 local terms energy: -112.751139 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -628.036973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.036973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.058567 (E_RNA) where: Base-Base interactions energy: -448.743 where: short stacking energy: -195.276 Base-Backbone interact. energy: -0.890 local terms energy: -178.424771 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -623.394489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.394489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.459693 (E_RNA) where: Base-Base interactions energy: -445.166 where: short stacking energy: -195.818 Base-Backbone interact. energy: 0.148 local terms energy: -178.440900 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -615.513371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.513371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.704610 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -181.891 Base-Backbone interact. energy: 0.080 local terms energy: -179.282967 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -594.278548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.278548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387094 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -181.392 Base-Backbone interact. energy: -0.649 local terms energy: -182.718821 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -466.090127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.090127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234394 (E_RNA) where: Base-Base interactions energy: -315.505 where: short stacking energy: -140.077 Base-Backbone interact. energy: -1.548 local terms energy: -149.180994 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -503.007901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.007901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.045157 (E_RNA) where: Base-Base interactions energy: -345.870 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.852 local terms energy: -156.322945 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -473.617109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.617109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.054762 (E_RNA) where: Base-Base interactions energy: -324.603 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.917 local terms energy: -148.534951 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -446.217819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.340843 (E_RNA) where: Base-Base interactions energy: -302.121 where: short stacking energy: -129.888 Base-Backbone interact. energy: -1.016 local terms energy: -143.203026 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -317.516919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.516919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.693341 (E_RNA) where: Base-Base interactions energy: -194.807 where: short stacking energy: -106.511 Base-Backbone interact. energy: 0.358 local terms energy: -123.245152 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -371.868144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183502 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -115.727 Base-Backbone interact. energy: -0.937 local terms energy: -126.852759 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -631.547461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.547461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.578528 (E_RNA) where: Base-Base interactions energy: -454.726 where: short stacking energy: -199.540 Base-Backbone interact. energy: -0.011 local terms energy: -176.841423 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -630.685797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.685797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.826841 (E_RNA) where: Base-Base interactions energy: -448.706 where: short stacking energy: -189.620 Base-Backbone interact. energy: -0.727 local terms energy: -181.393810 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -619.730852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.730852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.902502 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -196.952 Base-Backbone interact. energy: -0.659 local terms energy: -179.396384 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -598.942446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064221 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -202.116 Base-Backbone interact. energy: -0.294 local terms energy: -192.385393 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -486.391051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.391051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395790 (E_RNA) where: Base-Base interactions energy: -323.872 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.039 local terms energy: -162.484605 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -508.647618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.647618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530932 (E_RNA) where: Base-Base interactions energy: -354.217 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.833 local terms energy: -154.480943 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -482.850655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.850655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.118416 (E_RNA) where: Base-Base interactions energy: -330.734 where: short stacking energy: -145.242 Base-Backbone interact. energy: -0.108 local terms energy: -152.276134 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -471.465003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.465003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.482997 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.279 local terms energy: -142.586802 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -332.414527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.414527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.255185 (E_RNA) where: Base-Base interactions energy: -218.229 where: short stacking energy: -100.332 Base-Backbone interact. energy: 1.883 local terms energy: -116.909199 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -375.418076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.418076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.648200 (E_RNA) where: Base-Base interactions energy: -245.228 where: short stacking energy: -103.545 Base-Backbone interact. energy: 0.115 local terms energy: -130.535514 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -632.845386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.845386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.855504 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -190.891 Base-Backbone interact. energy: -0.035 local terms energy: -193.448941 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -613.929193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.929193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.231944 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -196.737 Base-Backbone interact. energy: -0.473 local terms energy: -180.552384 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -582.503299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795010 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -182.439 Base-Backbone interact. energy: 2.135 local terms energy: -172.506633 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.714446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742979 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -185.783 Base-Backbone interact. energy: -0.001 local terms energy: -167.832769 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -526.751922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.894437 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -149.545 Base-Backbone interact. energy: -2.483 local terms energy: -162.549317 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -473.773865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.053905 (E_RNA) where: Base-Base interactions energy: -322.738 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.115 local terms energy: -151.200877 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -512.288516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305492 (E_RNA) where: Base-Base interactions energy: -361.066 where: short stacking energy: -152.508 Base-Backbone interact. energy: -1.938 local terms energy: -149.301880 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -440.089320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.089320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.108208 (E_RNA) where: Base-Base interactions energy: -296.655 where: short stacking energy: -136.787 Base-Backbone interact. energy: -0.826 local terms energy: -142.627528 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -375.663554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.663554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.713109 (E_RNA) where: Base-Base interactions energy: -237.776 where: short stacking energy: -102.188 Base-Backbone interact. energy: -2.092 local terms energy: -135.844449 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -310.022426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.022426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.328561 (E_RNA) where: Base-Base interactions energy: -190.695 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.819 local terms energy: -118.813929 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -612.199647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222183 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -186.507 Base-Backbone interact. energy: -0.624 local terms energy: -171.442410 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -609.045992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051119 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -189.002 Base-Backbone interact. energy: -0.879 local terms energy: -183.819008 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -616.485940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.485940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.578790 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -190.280 Base-Backbone interact. energy: -0.731 local terms energy: -186.417333 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -596.305681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417054 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -184.500 Base-Backbone interact. energy: -0.523 local terms energy: -171.094629 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -523.305315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528477 (E_RNA) where: Base-Base interactions energy: -359.056 where: short stacking energy: -153.056 Base-Backbone interact. energy: -1.328 local terms energy: -163.144180 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -515.174678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.174678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.226261 (E_RNA) where: Base-Base interactions energy: -349.925 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.975 local terms energy: -164.326737 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -467.525612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.525612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.559545 (E_RNA) where: Base-Base interactions energy: -320.423 where: short stacking energy: -154.172 Base-Backbone interact. energy: 0.780 local terms energy: -147.917478 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -448.826295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.826295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.284529 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.562 local terms energy: -144.027681 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -418.006815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.006815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.193387 (E_RNA) where: Base-Base interactions energy: -281.082 where: short stacking energy: -123.560 Base-Backbone interact. energy: 0.017 local terms energy: -137.128813 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -322.290223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.290223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.333251 (E_RNA) where: Base-Base interactions energy: -200.733 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.191 local terms energy: -121.409427 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -620.028558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.028558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.181161 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -186.172 Base-Backbone interact. energy: -0.421 local terms energy: -187.676301 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -601.314719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534291 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -200.859 Base-Backbone interact. energy: -0.300 local terms energy: -186.798851 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -56.224 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -599.635842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697887 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -193.761 Base-Backbone interact. energy: -0.323 local terms energy: -172.617821 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -609.846815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.846815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900018 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -185.731 Base-Backbone interact. energy: 0.127 local terms energy: -179.207479 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -509.157472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.271386 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -164.380 Base-Backbone interact. energy: 0.496 local terms energy: -156.229340 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -504.199845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.199845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.351636 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -162.256 Base-Backbone interact. energy: 0.238 local terms energy: -160.880517 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -462.727458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.727458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.311047 (E_RNA) where: Base-Base interactions energy: -306.377 where: short stacking energy: -139.881 Base-Backbone interact. energy: -1.093 local terms energy: -155.840921 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -395.265686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.265686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.287016 (E_RNA) where: Base-Base interactions energy: -267.692 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.463 local terms energy: -127.131981 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -321.041233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.041233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.971190 (E_RNA) where: Base-Base interactions energy: -184.845 where: short stacking energy: -99.650 Base-Backbone interact. energy: -0.509 local terms energy: -136.616842 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -20.244 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -407.632823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.632823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.722862 (E_RNA) where: Base-Base interactions energy: -287.276 where: short stacking energy: -125.171 Base-Backbone interact. energy: 2.517 local terms energy: -122.963494 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -622.771694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.771694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.853944 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -188.902 Base-Backbone interact. energy: 0.341 local terms energy: -184.438750 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -617.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143694 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.281 local terms energy: -185.164213 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -58.265 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -621.405792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.405792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.500927 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -188.791 Base-Backbone interact. energy: -0.259 local terms energy: -189.070972 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -603.340598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340598 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -177.726 Base-Backbone interact. energy: -0.248 local terms energy: -183.244100 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -520.873533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.873533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908582 (E_RNA) where: Base-Base interactions energy: -359.618 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.447 local terms energy: -160.843546 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -491.687264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.687264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975225 (E_RNA) where: Base-Base interactions energy: -331.598 where: short stacking energy: -157.914 Base-Backbone interact. energy: 0.718 local terms energy: -161.095757 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -454.660216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.660216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.715348 (E_RNA) where: Base-Base interactions energy: -322.086 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.660 local terms energy: -131.969731 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -396.125049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.125049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.566160 (E_RNA) where: Base-Base interactions energy: -261.196 where: short stacking energy: -136.607 Base-Backbone interact. energy: 1.039 local terms energy: -136.408472 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -314.005676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.005676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.648093 (E_RNA) where: Base-Base interactions energy: -196.368 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.511 local terms energy: -117.769145 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -331.379449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.731652 (E_RNA) where: Base-Base interactions energy: -210.687 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.773 local terms energy: -120.272154 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -620.884342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.884342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.884342 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -198.889 Base-Backbone interact. energy: -0.095 local terms energy: -186.730940 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -613.737555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.737555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.749131 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -201.021 Base-Backbone interact. energy: -0.553 local terms energy: -186.943710 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -606.784071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166144 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -192.053 Base-Backbone interact. energy: 0.034 local terms energy: -179.280501 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -589.483430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659950 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -186.072 Base-Backbone interact. energy: -0.080 local terms energy: -172.644700 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -501.525575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.000823 (E_RNA) where: Base-Base interactions energy: -329.369 where: short stacking energy: -159.737 Base-Backbone interact. energy: 0.475 local terms energy: -173.106850 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -492.459472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.459472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563217 (E_RNA) where: Base-Base interactions energy: -331.910 where: short stacking energy: -149.693 Base-Backbone interact. energy: -1.239 local terms energy: -159.414675 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -418.373904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.373904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.445790 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.290 local terms energy: -141.180966 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -437.169663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.169663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.651674 (E_RNA) where: Base-Base interactions energy: -293.786 where: short stacking energy: -136.112 Base-Backbone interact. energy: -1.798 local terms energy: -142.068482 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -329.642567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.642567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.860238 (E_RNA) where: Base-Base interactions energy: -214.747 where: short stacking energy: -108.115 Base-Backbone interact. energy: 0.304 local terms energy: -115.417252 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -387.896591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.896591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030368 (E_RNA) where: Base-Base interactions energy: -266.773 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.945 local terms energy: -120.312088 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -623.312255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.312255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.358171 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -202.947 Base-Backbone interact. energy: -0.698 local terms energy: -186.293329 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -613.187088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.187088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.320857 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -193.695 Base-Backbone interact. energy: -0.028 local terms energy: -183.072687 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -603.332335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.332335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.575971 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -192.178 Base-Backbone interact. energy: -0.595 local terms energy: -187.251070 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -597.693317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816210 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -192.574 Base-Backbone interact. energy: -0.823 local terms energy: -170.472202 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -489.873176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.873176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.077617 (E_RNA) where: Base-Base interactions energy: -329.364 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.768 local terms energy: -159.945936 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -500.532896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567438 (E_RNA) where: Base-Base interactions energy: -338.273 where: short stacking energy: -145.260 Base-Backbone interact. energy: -1.977 local terms energy: -160.316634 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -439.344280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.344280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.546615 (E_RNA) where: Base-Base interactions energy: -292.303 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.597 local terms energy: -146.646515 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -464.484308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.484308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.684048 (E_RNA) where: Base-Base interactions energy: -310.596 where: short stacking energy: -133.574 Base-Backbone interact. energy: 0.977 local terms energy: -155.065298 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -312.827218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.827218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.954718 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.527 local terms energy: -126.143652 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -404.435328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.435328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.922553 (E_RNA) where: Base-Base interactions energy: -268.892 where: short stacking energy: -111.371 Base-Backbone interact. energy: 1.333 local terms energy: -137.364305 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -628.115159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.115159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.337613 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -199.351 Base-Backbone interact. energy: -0.252 local terms energy: -186.049937 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -611.248159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.248159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.434969 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -185.704 Base-Backbone interact. energy: 1.149 local terms energy: -187.540141 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.259098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371197 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -193.637 Base-Backbone interact. energy: -0.223 local terms energy: -167.010418 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -582.317373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454038 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -180.599 Base-Backbone interact. energy: -0.003 local terms energy: -182.203293 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -539.077635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.406373 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.614 local terms energy: -172.515680 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -473.214931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.214931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.374787 (E_RNA) where: Base-Base interactions energy: -315.754 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.443 local terms energy: -157.177897 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -464.593574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.593574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.837393 (E_RNA) where: Base-Base interactions energy: -326.484 where: short stacking energy: -154.682 Base-Backbone interact. energy: 0.637 local terms energy: -138.990520 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -405.874622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.874622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.150425 (E_RNA) where: Base-Base interactions energy: -272.368 where: short stacking energy: -131.678 Base-Backbone interact. energy: -0.053 local terms energy: -133.729924 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -435.550294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.550294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.757543 (E_RNA) where: Base-Base interactions energy: -303.585 where: short stacking energy: -128.903 Base-Backbone interact. energy: -1.035 local terms energy: -131.136715 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -292.719762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.719762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.945544 (E_RNA) where: Base-Base interactions energy: -177.607 where: short stacking energy: -78.913 Base-Backbone interact. energy: 0.826 local terms energy: -116.164361 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -620.516558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.516558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.783213 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -199.588 Base-Backbone interact. energy: -0.266 local terms energy: -180.161539 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -619.206040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.206040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.365807 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -195.974 Base-Backbone interact. energy: 0.489 local terms energy: -184.292669 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -610.888322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.888322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888322 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -199.629 Base-Backbone interact. energy: -0.084 local terms energy: -177.162892 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -587.976051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.976051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240163 (E_RNA) where: Base-Base interactions energy: -403.026 where: short stacking energy: -179.573 Base-Backbone interact. energy: -0.001 local terms energy: -185.213271 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -516.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.160603 (E_RNA) where: Base-Base interactions energy: -354.888 where: short stacking energy: -157.314 Base-Backbone interact. energy: 0.426 local terms energy: -161.698865 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -480.052426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.052426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183893 (E_RNA) where: Base-Base interactions energy: -325.473 where: short stacking energy: -156.212 Base-Backbone interact. energy: 0.258 local terms energy: -154.969533 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -439.629258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.629258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.718700 (E_RNA) where: Base-Base interactions energy: -309.849 where: short stacking energy: -129.772 Base-Backbone interact. energy: -1.325 local terms energy: -128.543908 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -443.962796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.033870 (E_RNA) where: Base-Base interactions energy: -306.315 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.394 local terms energy: -137.324885 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -408.143373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.143373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.005583 (E_RNA) where: Base-Base interactions energy: -277.717 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.699 local terms energy: -130.589980 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -297.821999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.856429 (E_RNA) where: Base-Base interactions energy: -190.547 where: short stacking energy: -99.635 Base-Backbone interact. energy: 1.201 local terms energy: -108.511264 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -626.892679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.892679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.970413 (E_RNA) where: Base-Base interactions energy: -444.682 where: short stacking energy: -190.596 Base-Backbone interact. energy: -0.184 local terms energy: -182.104304 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -627.273026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.273026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.300658 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -188.968 Base-Backbone interact. energy: -0.322 local terms energy: -189.397732 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -597.220696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518518 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -190.055 Base-Backbone interact. energy: 1.242 local terms energy: -185.385245 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -598.804811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101003 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -182.506 Base-Backbone interact. energy: -1.218 local terms energy: -175.539625 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -496.906048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.906048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.198980 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.234 local terms energy: -155.248236 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -504.022903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.059804 (E_RNA) where: Base-Base interactions energy: -351.701 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.291 local terms energy: -152.068648 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -465.819557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333045 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -149.416 Base-Backbone interact. energy: 0.848 local terms energy: -146.764951 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -448.169639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.169639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.688117 (E_RNA) where: Base-Base interactions energy: -288.201 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.502 local terms energy: -159.985143 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -332.242298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.242298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.535458 (E_RNA) where: Base-Base interactions energy: -199.724 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.434 local terms energy: -132.377303 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -388.934200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.934200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.567689 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -122.924 Base-Backbone interact. energy: -1.212 local terms energy: -127.485665 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -632.785516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.785516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.981375 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -203.232 Base-Backbone interact. energy: -1.403 local terms energy: -187.910955 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -625.529433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.529433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.572453 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -192.584 Base-Backbone interact. energy: -0.842 local terms energy: -190.597752 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -589.105188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688829 (E_RNA) where: Base-Base interactions energy: -400.880 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.009 local terms energy: -188.799249 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -606.343218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.343218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.374625 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -186.392 Base-Backbone interact. energy: -0.006 local terms energy: -175.006913 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -512.715150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.984875 (E_RNA) where: Base-Base interactions energy: -338.863 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.651 local terms energy: -173.470209 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -511.094711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.094711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166425 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.317 local terms energy: -152.459560 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -461.253217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.253217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.393805 (E_RNA) where: Base-Base interactions energy: -300.663 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.671 local terms energy: -160.059662 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -455.734379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.869354 (E_RNA) where: Base-Base interactions energy: -304.128 where: short stacking energy: -129.499 Base-Backbone interact. energy: 0.226 local terms energy: -151.966657 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -332.343228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.343228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.552229 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.767 local terms energy: -118.285117 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -416.534771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.534771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.593658 (E_RNA) where: Base-Base interactions energy: -282.824 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.398 local terms energy: -133.371278 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -635.542768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.542768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.566589 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -193.479 Base-Backbone interact. energy: -1.614 local terms energy: -184.761968 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -618.075116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.075116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.390666 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -191.478 Base-Backbone interact. energy: -0.010 local terms energy: -179.019931 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -623.855087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.855087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.883737 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -195.794 Base-Backbone interact. energy: -0.328 local terms energy: -184.999592 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -590.662431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900766 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -177.508 Base-Backbone interact. energy: -0.008 local terms energy: -174.664272 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -522.319082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.319082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.498479 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.652 local terms energy: -166.711879 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -501.451768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.451768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.611649 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.225 local terms energy: -157.672335 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -473.460755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.460755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.539227 (E_RNA) where: Base-Base interactions energy: -324.518 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.362 local terms energy: -148.659961 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -444.596958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.596958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.884518 (E_RNA) where: Base-Base interactions energy: -307.212 where: short stacking energy: -149.157 Base-Backbone interact. energy: -0.437 local terms energy: -137.234757 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -401.187630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.187630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.445558 (E_RNA) where: Base-Base interactions energy: -263.012 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.340 local terms energy: -138.093816 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -328.137742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.137742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.287578 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.102 local terms energy: -124.845177 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -617.152411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.152411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.248774 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -186.425 Base-Backbone interact. energy: -0.586 local terms energy: -188.035977 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -619.474387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.474387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.697035 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -182.774 Base-Backbone interact. energy: -0.382 local terms energy: -184.501997 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -605.375417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.495919 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -190.443 Base-Backbone interact. energy: -0.251 local terms energy: -182.140462 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -592.424641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.493412 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -186.679 Base-Backbone interact. energy: -1.018 local terms energy: -186.848645 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -525.836319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.836319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.239717 (E_RNA) where: Base-Base interactions energy: -352.663 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.768 local terms energy: -172.807977 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -489.503828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.677346 (E_RNA) where: Base-Base interactions energy: -316.225 where: short stacking energy: -148.372 Base-Backbone interact. energy: -1.441 local terms energy: -172.011277 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -452.887966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.887966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968065 (E_RNA) where: Base-Base interactions energy: -302.427 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.108 local terms energy: -150.432506 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -461.706113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.706113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.364393 (E_RNA) where: Base-Base interactions energy: -311.299 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.156 local terms energy: -150.909601 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -393.667028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.667028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.783878 (E_RNA) where: Base-Base interactions energy: -268.104 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.902 local terms energy: -124.777709 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -312.250233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.250233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.545046 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -107.333 Base-Backbone interact. energy: 3.612 local terms energy: -121.846617 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -636.462171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.462171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.556494 (E_RNA) where: Base-Base interactions energy: -459.824 where: short stacking energy: -202.130 Base-Backbone interact. energy: 0.478 local terms energy: -177.210430 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -624.837156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.837156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.921599 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -197.069 Base-Backbone interact. energy: -0.023 local terms energy: -183.298766 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -592.876480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.876480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876480 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -189.591 Base-Backbone interact. energy: -0.003 local terms energy: -178.970875 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -618.493688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.493688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.542379 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -184.895 Base-Backbone interact. energy: -0.216 local terms energy: -186.924743 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -510.265729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.265729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.308880 (E_RNA) where: Base-Base interactions energy: -354.014 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.389 local terms energy: -155.906644 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -469.726081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.726081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.891087 (E_RNA) where: Base-Base interactions energy: -326.851 where: short stacking energy: -151.498 Base-Backbone interact. energy: 1.754 local terms energy: -144.794286 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -474.908088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.240838 (E_RNA) where: Base-Base interactions energy: -317.341 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.522 local terms energy: -157.378189 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -455.004244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.004244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.353270 (E_RNA) where: Base-Base interactions energy: -322.037 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.478 local terms energy: -132.838221 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -395.059655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.059655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.193843 (E_RNA) where: Base-Base interactions energy: -256.958 where: short stacking energy: -123.926 Base-Backbone interact. energy: -1.357 local terms energy: -136.878943 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -309.314719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.314719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.446087 (E_RNA) where: Base-Base interactions energy: -200.536 where: short stacking energy: -100.448 Base-Backbone interact. energy: 0.419 local terms energy: -109.329626 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -630.277991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.277991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.632065 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -192.890 Base-Backbone interact. energy: -1.476 local terms energy: -189.065750 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -608.865404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149210 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -188.296 Base-Backbone interact. energy: -0.001 local terms energy: -188.067710 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -617.683696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.683696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.804980 (E_RNA) where: Base-Base interactions energy: -430.632 where: short stacking energy: -187.379 Base-Backbone interact. energy: -1.298 local terms energy: -185.874316 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -602.767521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.781610 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -185.228 Base-Backbone interact. energy: -0.619 local terms energy: -168.958407 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -538.673686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.673686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711646 (E_RNA) where: Base-Base interactions energy: -373.366 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.374 local terms energy: -164.971556 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -481.677573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.677573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939325 (E_RNA) where: Base-Base interactions energy: -323.000 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.554 local terms energy: -158.385688 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -445.194428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.194428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.423502 (E_RNA) where: Base-Base interactions energy: -301.661 where: short stacking energy: -134.471 Base-Backbone interact. energy: 3.189 local terms energy: -146.951960 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -438.723532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.723532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.322463 (E_RNA) where: Base-Base interactions energy: -290.361 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.394 local terms energy: -148.566967 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -321.977105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.977105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.004270 (E_RNA) where: Base-Base interactions energy: -206.146 where: short stacking energy: -97.440 Base-Backbone interact. energy: 0.582 local terms energy: -116.440395 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -307.865027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.865027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.087759 (E_RNA) where: Base-Base interactions energy: -200.639 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.173 local terms energy: -107.276652 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -637.571263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.571263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.922005 (E_RNA) where: Base-Base interactions energy: -446.792 where: short stacking energy: -198.163 Base-Backbone interact. energy: -0.154 local terms energy: -190.976371 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -604.156110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262618 (E_RNA) where: Base-Base interactions energy: -417.299 where: short stacking energy: -197.072 Base-Backbone interact. energy: -0.010 local terms energy: -186.953376 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -60.089 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -606.547765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.547765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.867351 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -186.425 Base-Backbone interact. energy: -0.089 local terms energy: -174.643855 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -599.190337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420333 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -196.516 Base-Backbone interact. energy: -1.106 local terms energy: -171.139344 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -55.420 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -548.073185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137025 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.582 local terms energy: -161.601425 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -492.059590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.059590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110033 (E_RNA) where: Base-Base interactions energy: -345.760 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.524 local terms energy: -145.826445 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -448.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.253390 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.123 local terms energy: -139.838603 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -434.214214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.214214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.592453 (E_RNA) where: Base-Base interactions energy: -284.487 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.110 local terms energy: -149.994828 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -304.428807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.428807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.538932 (E_RNA) where: Base-Base interactions energy: -187.266 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.231 local terms energy: -117.042640 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -331.717860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.717860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.970056 (E_RNA) where: Base-Base interactions energy: -210.740 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.583 local terms energy: -120.647074 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -630.588370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.588370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.593881 (E_RNA) where: Base-Base interactions energy: -447.424 where: short stacking energy: -196.049 Base-Backbone interact. energy: -1.024 local terms energy: -182.145653 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.065881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.065881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136843 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -184.884 Base-Backbone interact. energy: -1.234 local terms energy: -175.807726 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -54.991 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -615.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.805398 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -195.615 Base-Backbone interact. energy: -0.166 local terms energy: -180.647689 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -605.959710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047377 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -188.850 Base-Backbone interact. energy: 0.806 local terms energy: -172.802427 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -535.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.850192 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -178.698 Base-Backbone interact. energy: -0.179 local terms energy: -160.912256 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -479.074017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.074017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.300601 (E_RNA) where: Base-Base interactions energy: -322.489 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.843 local terms energy: -155.968152 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -437.913828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.913828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.278554 (E_RNA) where: Base-Base interactions energy: -291.199 where: short stacking energy: -134.952 Base-Backbone interact. energy: 1.438 local terms energy: -148.517444 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -442.189620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.189620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.198794 (E_RNA) where: Base-Base interactions energy: -290.032 where: short stacking energy: -131.539 Base-Backbone interact. energy: -1.148 local terms energy: -151.018991 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -316.318317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.318317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.745897 (E_RNA) where: Base-Base interactions energy: -190.295 where: short stacking energy: -105.276 Base-Backbone interact. energy: -0.637 local terms energy: -125.814141 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -314.739946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.739946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854352 (E_RNA) where: Base-Base interactions energy: -211.029 where: short stacking energy: -102.053 Base-Backbone interact. energy: 3.424 local terms energy: -107.249737 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -633.250934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.250934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.276961 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -190.358 Base-Backbone interact. energy: -0.415 local terms energy: -195.388329 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -606.671060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813622 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -197.748 Base-Backbone interact. energy: -0.459 local terms energy: -184.142241 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -607.839859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.839859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894209 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -191.013 Base-Backbone interact. energy: -1.348 local terms energy: -181.793187 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -605.185112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354952 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -181.774 Base-Backbone interact. energy: -2.659 local terms energy: -177.662476 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -536.202138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.202138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.321432 (E_RNA) where: Base-Base interactions energy: -367.874 where: short stacking energy: -180.433 Base-Backbone interact. energy: 3.066 local terms energy: -171.513615 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -474.609797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.609797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.903075 (E_RNA) where: Base-Base interactions energy: -317.385 where: short stacking energy: -149.163 Base-Backbone interact. energy: -1.091 local terms energy: -156.426156 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -446.350248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.350248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.478240 (E_RNA) where: Base-Base interactions energy: -296.828 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.429 local terms energy: -149.220795 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -442.922828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.922828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.961383 (E_RNA) where: Base-Base interactions energy: -299.066 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.342 local terms energy: -143.554048 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -339.138486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.138486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.466362 (E_RNA) where: Base-Base interactions energy: -226.883 where: short stacking energy: -110.965 Base-Backbone interact. energy: -0.129 local terms energy: -112.455016 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -325.353450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.353450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.870492 (E_RNA) where: Base-Base interactions energy: -209.288 where: short stacking energy: -89.949 Base-Backbone interact. energy: 2.482 local terms energy: -119.064622 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -633.198275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.198275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.213990 (E_RNA) where: Base-Base interactions energy: -446.307 where: short stacking energy: -198.362 Base-Backbone interact. energy: -0.208 local terms energy: -186.698703 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -620.608324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.608324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.654131 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -182.918 Base-Backbone interact. energy: -0.740 local terms energy: -191.606395 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.136071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.136071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188967 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -196.622 Base-Backbone interact. energy: -0.809 local terms energy: -177.625647 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -605.419705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.577893 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -192.283 Base-Backbone interact. energy: -0.153 local terms energy: -175.546874 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -526.860600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.173193 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -176.288 Base-Backbone interact. energy: -1.506 local terms energy: -164.930656 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -465.545030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.545030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.708372 (E_RNA) where: Base-Base interactions energy: -306.013 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.226 local terms energy: -159.469535 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -441.466292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.466292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.649208 (E_RNA) where: Base-Base interactions energy: -300.369 where: short stacking energy: -133.057 Base-Backbone interact. energy: -1.533 local terms energy: -139.746995 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -462.387948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.387948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.614208 (E_RNA) where: Base-Base interactions energy: -313.998 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.023 local terms energy: -148.593827 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -387.118707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.118707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.721028 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.152 local terms energy: -136.834780 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -358.097192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.097192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.181947 (E_RNA) where: Base-Base interactions energy: -243.782 where: short stacking energy: -111.933 Base-Backbone interact. energy: -0.623 local terms energy: -113.777553 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -640.167156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.167156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.392368 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -191.549 Base-Backbone interact. energy: -1.058 local terms energy: -192.458018 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -629.732917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.732917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.822757 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -200.705 Base-Backbone interact. energy: -1.691 local terms energy: -193.570263 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -615.776780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.776780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.883303 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.485 local terms energy: -180.689277 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -580.270536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.296298 (E_RNA) where: Base-Base interactions energy: -399.483 where: short stacking energy: -181.957 Base-Backbone interact. energy: -0.171 local terms energy: -180.641643 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -513.332601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.332601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683871 (E_RNA) where: Base-Base interactions energy: -349.988 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.792 local terms energy: -162.903584 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -475.440150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.440150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.912835 (E_RNA) where: Base-Base interactions energy: -315.773 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.365 local terms energy: -159.774100 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -510.750239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.750239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313291 (E_RNA) where: Base-Base interactions energy: -343.714 where: short stacking energy: -160.785 Base-Backbone interact. energy: 0.372 local terms energy: -167.971048 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -438.407078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.682189 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -136.183 Base-Backbone interact. energy: 0.154 local terms energy: -141.983515 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -373.419384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.419384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.143515 (E_RNA) where: Base-Base interactions energy: -272.941 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.420 local terms energy: -100.782490 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -350.713723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.713723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.199644 (E_RNA) where: Base-Base interactions energy: -215.237 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.214 local terms energy: -135.748907 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -632.109735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.109735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.141513 (E_RNA) where: Base-Base interactions energy: -450.769 where: short stacking energy: -183.904 Base-Backbone interact. energy: -0.447 local terms energy: -180.925456 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -621.205106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.205106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.205106 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -200.826 Base-Backbone interact. energy: -0.927 local terms energy: -179.497991 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -617.992069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.992069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.291714 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -191.847 Base-Backbone interact. energy: -0.095 local terms energy: -192.601399 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -579.357541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374852 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -185.526 Base-Backbone interact. energy: -0.007 local terms energy: -168.235705 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -504.764427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.764427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.884263 (E_RNA) where: Base-Base interactions energy: -343.692 where: short stacking energy: -153.916 Base-Backbone interact. energy: -1.150 local terms energy: -160.042348 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -515.970175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.240188 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.124 local terms energy: -162.911192 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -469.721351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.721351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.461301 (E_RNA) where: Base-Base interactions energy: -316.209 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.501 local terms energy: -153.751246 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -449.676545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.676545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.148043 (E_RNA) where: Base-Base interactions energy: -301.951 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.868 local terms energy: -147.329519 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -347.793956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.793956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.929284 (E_RNA) where: Base-Base interactions energy: -224.890 where: short stacking energy: -109.032 Base-Backbone interact. energy: 7.157 local terms energy: -130.196330 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -326.478670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.478670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.988031 (E_RNA) where: Base-Base interactions energy: -216.663 where: short stacking energy: -109.112 Base-Backbone interact. energy: -0.344 local terms energy: -109.981053 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -630.422955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.422955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.435623 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -204.855 Base-Backbone interact. energy: -0.536 local terms energy: -185.292970 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -56.753 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -617.879985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.879985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.934973 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -184.003 Base-Backbone interact. energy: -0.691 local terms energy: -180.803163 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -620.940831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.940831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.024865 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -190.039 Base-Backbone interact. energy: -0.665 local terms energy: -179.511210 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -569.886129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.886129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892178 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -181.542 Base-Backbone interact. energy: -0.212 local terms energy: -172.559252 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -529.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.385093 (E_RNA) where: Base-Base interactions energy: -363.968 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.670 local terms energy: -164.747143 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -510.789238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.789238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.968647 (E_RNA) where: Base-Base interactions energy: -347.607 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.176 local terms energy: -163.185717 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -473.653426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.733786 (E_RNA) where: Base-Base interactions energy: -333.225 where: short stacking energy: -149.549 Base-Backbone interact. energy: 3.752 local terms energy: -144.260953 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -444.974491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.974491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.330315 (E_RNA) where: Base-Base interactions energy: -296.792 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.343 local terms energy: -148.194618 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -362.937259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.047508 (E_RNA) where: Base-Base interactions energy: -243.761 where: short stacking energy: -123.047 Base-Backbone interact. energy: 2.132 local terms energy: -121.418832 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -337.130871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.130871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.251456 (E_RNA) where: Base-Base interactions energy: -225.064 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.886 local terms energy: -111.301442 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -624.986120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.986120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.111161 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -187.802 Base-Backbone interact. energy: 0.992 local terms energy: -190.836863 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -617.708716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.708716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.970943 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -196.469 Base-Backbone interact. energy: -0.022 local terms energy: -176.090245 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -615.276364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.276364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.752614 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -189.550 Base-Backbone interact. energy: -0.043 local terms energy: -177.995901 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -545.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.095333 (E_RNA) where: Base-Base interactions energy: -380.664 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.136 local terms energy: -164.296021 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -555.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380608 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.071 local terms energy: -168.552127 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -504.672804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.817090 (E_RNA) where: Base-Base interactions energy: -341.593 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.736 local terms energy: -162.488767 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -500.296581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.296581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.488180 (E_RNA) where: Base-Base interactions energy: -335.832 where: short stacking energy: -146.551 Base-Backbone interact. energy: -1.026 local terms energy: -163.630022 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -456.542338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.542338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.599609 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.038 local terms energy: -141.768218 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -347.742745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.742745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.821637 (E_RNA) where: Base-Base interactions energy: -220.625 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.421 local terms energy: -126.776002 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -313.181505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.181505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.526428 (E_RNA) where: Base-Base interactions energy: -208.274 where: short stacking energy: -93.969 Base-Backbone interact. energy: -0.249 local terms energy: -105.003010 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -623.052110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.052110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.094647 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -195.239 Base-Backbone interact. energy: -0.943 local terms energy: -190.855687 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -614.147873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.147873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.428421 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -193.763 Base-Backbone interact. energy: -0.526 local terms energy: -184.999537 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -602.715440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.799540 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -184.393 Base-Backbone interact. energy: -1.010 local terms energy: -182.440421 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -562.243380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345457 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -181.167 Base-Backbone interact. energy: -0.931 local terms energy: -168.100144 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -494.648716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.648716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.983748 (E_RNA) where: Base-Base interactions energy: -335.357 where: short stacking energy: -153.986 Base-Backbone interact. energy: -1.400 local terms energy: -158.227014 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -548.883367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927654 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -170.858 Base-Backbone interact. energy: 2.880 local terms energy: -173.280826 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -480.631439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.631439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.963793 (E_RNA) where: Base-Base interactions energy: -332.805 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.096 local terms energy: -148.063034 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -423.173425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.173425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.173425 (E_RNA) where: Base-Base interactions energy: -286.988 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.690 local terms energy: -135.495811 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -363.787003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.787003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.282428 (E_RNA) where: Base-Base interactions energy: -235.919 where: short stacking energy: -122.963 Base-Backbone interact. energy: 1.644 local terms energy: -130.008150 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -313.271595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.271595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.512896 (E_RNA) where: Base-Base interactions energy: -195.491 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.366 local terms energy: -117.655609 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -628.335900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.335900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.511956 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -196.425 Base-Backbone interact. energy: -0.022 local terms energy: -184.748659 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -619.483126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.483126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.582002 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -191.853 Base-Backbone interact. energy: -0.609 local terms energy: -187.911784 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -626.980053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.980053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.015614 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -199.514 Base-Backbone interact. energy: 0.374 local terms energy: -186.686580 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -57.290 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -567.962504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999189 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.722 local terms energy: -160.692895 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -505.384625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.384625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.728274 (E_RNA) where: Base-Base interactions energy: -346.171 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.787 local terms energy: -158.770993 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -532.535427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.935744 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.405 local terms energy: -167.247822 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -489.831470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.831470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.883899 (E_RNA) where: Base-Base interactions energy: -330.786 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.307 local terms energy: -158.791073 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -355.754325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.754325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.266020 (E_RNA) where: Base-Base interactions energy: -228.942 where: short stacking energy: -110.794 Base-Backbone interact. energy: -1.175 local terms energy: -126.149289 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -360.528962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.528962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.831248 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -127.885 Base-Backbone interact. energy: 0.909 local terms energy: -129.444183 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -331.986424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.986424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.663262 (E_RNA) where: Base-Base interactions energy: -212.843 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.019 local terms energy: -119.800961 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -630.032233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.032233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.032414 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -196.394 Base-Backbone interact. energy: -0.627 local terms energy: -183.025076 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -622.822169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.822169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.888047 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -197.314 Base-Backbone interact. energy: -0.503 local terms energy: -184.614956 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -570.853433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047703 (E_RNA) where: Base-Base interactions energy: -405.905 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.670 local terms energy: -164.472674 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -614.833926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.833926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.953537 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -192.599 Base-Backbone interact. energy: -0.929 local terms energy: -174.322736 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -563.477384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700783 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.565 local terms energy: -173.363146 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -497.558954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.607175 (E_RNA) where: Base-Base interactions energy: -359.140 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.016 local terms energy: -138.451981 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -476.233874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.233874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.233874 (E_RNA) where: Base-Base interactions energy: -330.370 where: short stacking energy: -137.154 Base-Backbone interact. energy: -1.079 local terms energy: -144.784917 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -388.597445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.597445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736957 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -123.883 Base-Backbone interact. energy: -0.630 local terms energy: -149.487395 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -327.579502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.946951 (E_RNA) where: Base-Base interactions energy: -209.113 where: short stacking energy: -110.740 Base-Backbone interact. energy: -0.568 local terms energy: -118.265254 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -371.513264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.513264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.645430 (E_RNA) where: Base-Base interactions energy: -236.458 where: short stacking energy: -111.760 Base-Backbone interact. energy: -1.034 local terms energy: -134.153489 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -628.453738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.453738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.550503 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -196.488 Base-Backbone interact. energy: -0.783 local terms energy: -187.796019 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -623.781193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.781193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.053415 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -197.091 Base-Backbone interact. energy: -0.451 local terms energy: -187.439324 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -568.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778580 (E_RNA) where: Base-Base interactions energy: -394.463 where: short stacking energy: -178.813 Base-Backbone interact. energy: -0.757 local terms energy: -173.558636 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -601.753377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913009 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -184.196 Base-Backbone interact. energy: -0.744 local terms energy: -183.210525 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -559.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799348 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -184.891 Base-Backbone interact. energy: -0.332 local terms energy: -159.194577 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -516.124939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.124939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.526587 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -167.259 Base-Backbone interact. energy: 0.629 local terms energy: -155.429561 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -437.944860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.944860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.270267 (E_RNA) where: Base-Base interactions energy: -291.163 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.266 local terms energy: -146.841367 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -355.086073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.086073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.286711 (E_RNA) where: Base-Base interactions energy: -224.946 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.235 local terms energy: -130.104956 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -356.448314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.448314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.160924 (E_RNA) where: Base-Base interactions energy: -228.165 where: short stacking energy: -111.493 Base-Backbone interact. energy: 0.334 local terms energy: -129.329318 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.713 (S_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: 239 Temperature: 1.350000 Total energy: -329.371939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.371939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.519379 (E_RNA) where: Base-Base interactions energy: -210.456 where: short stacking energy: -116.377 Base-Backbone interact. energy: -1.078 local terms energy: -117.984950 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -646.552809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.552809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.805244 (E_RNA) where: Base-Base interactions energy: -455.428 where: short stacking energy: -202.272 Base-Backbone interact. energy: -0.689 local terms energy: -190.688041 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -630.952691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.952691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.107830 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -191.163 Base-Backbone interact. energy: -0.033 local terms energy: -190.591435 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -616.362669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.362669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.385752 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -190.134 Base-Backbone interact. energy: -0.043 local terms energy: -189.561525 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -556.284120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493748 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -178.437 Base-Backbone interact. energy: 1.006 local terms energy: -162.719129 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -569.761666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053849 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.256 local terms energy: -179.844630 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -519.769495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.769495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.774075 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.545 local terms energy: -166.103284 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -425.844071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.844071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.875673 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -129.494 Base-Backbone interact. energy: -0.332 local terms energy: -155.494034 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -414.091265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.091265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.660958 (E_RNA) where: Base-Base interactions energy: -288.146 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.231 local terms energy: -126.283657 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -391.293228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.293228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603183 (E_RNA) where: Base-Base interactions energy: -274.504 where: short stacking energy: -118.816 Base-Backbone interact. energy: -0.499 local terms energy: -116.600725 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -314.822313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.822313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.771471 (E_RNA) where: Base-Base interactions energy: -190.751 where: short stacking energy: -102.691 Base-Backbone interact. energy: 0.471 local terms energy: -125.490777 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -19.813 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -633.459700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.459700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.459700 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -191.248 Base-Backbone interact. energy: 0.274 local terms energy: -193.656691 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -618.576633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.576633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.778768 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.138 local terms energy: -182.846203 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -607.013849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.013849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292637 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -198.002 Base-Backbone interact. energy: -0.904 local terms energy: -174.091970 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -578.276842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.651524 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -179.631 Base-Backbone interact. energy: -0.297 local terms energy: -182.361574 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -531.932591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.941532 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -165.912 Base-Backbone interact. energy: -1.010 local terms energy: -163.859597 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -502.619057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.619057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.928275 (E_RNA) where: Base-Base interactions energy: -345.925 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.461 local terms energy: -156.542259 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -484.872743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.872743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464235 (E_RNA) where: Base-Base interactions energy: -331.236 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.496 local terms energy: -153.732812 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -377.490219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.490219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.811244 (E_RNA) where: Base-Base interactions energy: -249.740 where: short stacking energy: -112.780 Base-Backbone interact. energy: -2.070 local terms energy: -126.001192 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -439.595534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.595534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.736357 (E_RNA) where: Base-Base interactions energy: -290.428 where: short stacking energy: -114.250 Base-Backbone interact. energy: 1.542 local terms energy: -150.850262 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -306.121777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.121777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.293882 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.194 local terms energy: -111.139901 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -631.258036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.258036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.448334 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -189.896 Base-Backbone interact. energy: -0.617 local terms energy: -187.482569 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -618.114766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.114766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.358627 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -194.526 Base-Backbone interact. energy: -1.574 local terms energy: -180.412192 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -613.048909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.048909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.193304 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -191.815 Base-Backbone interact. energy: -0.047 local terms energy: -184.490332 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -563.983281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.983281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983281 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -178.875 Base-Backbone interact. energy: -0.629 local terms energy: -167.057794 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -541.812178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974419 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -174.067 Base-Backbone interact. energy: 0.163 local terms energy: -157.556923 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -525.952682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.952682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126938 (E_RNA) where: Base-Base interactions energy: -365.907 where: short stacking energy: -162.377 Base-Backbone interact. energy: -1.359 local terms energy: -158.861358 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -486.661441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.661441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.929899 (E_RNA) where: Base-Base interactions energy: -331.570 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.819 local terms energy: -154.541297 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -359.624340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.097366 (E_RNA) where: Base-Base interactions energy: -242.674 where: short stacking energy: -115.109 Base-Backbone interact. energy: 0.147 local terms energy: -117.570363 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -433.378079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.378079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.811907 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -137.470 Base-Backbone interact. energy: -0.450 local terms energy: -119.647159 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -326.447021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.447021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.616853 (E_RNA) where: Base-Base interactions energy: -193.093 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.441 local terms energy: -133.082333 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -642.458568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.458568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.465635 (E_RNA) where: Base-Base interactions energy: -457.207 where: short stacking energy: -203.337 Base-Backbone interact. energy: 0.596 local terms energy: -185.854685 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -619.991058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.991058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.047697 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -194.322 Base-Backbone interact. energy: -0.490 local terms energy: -185.191060 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -611.124360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.124360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.361859 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -189.278 Base-Backbone interact. energy: -0.179 local terms energy: -182.856108 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -583.973463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150955 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -194.365 Base-Backbone interact. energy: -0.703 local terms energy: -182.111987 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -510.768431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.768431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850828 (E_RNA) where: Base-Base interactions energy: -342.340 where: short stacking energy: -156.263 Base-Backbone interact. energy: 0.713 local terms energy: -169.224695 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -490.145734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.145734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.382062 (E_RNA) where: Base-Base interactions energy: -326.413 where: short stacking energy: -149.947 Base-Backbone interact. energy: 0.086 local terms energy: -164.055044 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -485.151201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.151201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.235714 (E_RNA) where: Base-Base interactions energy: -327.800 where: short stacking energy: -154.358 Base-Backbone interact. energy: -1.230 local terms energy: -156.205651 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -375.885663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.885663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.096857 (E_RNA) where: Base-Base interactions energy: -241.501 where: short stacking energy: -131.121 Base-Backbone interact. energy: -0.324 local terms energy: -134.272224 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -419.928519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.928519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.032935 (E_RNA) where: Base-Base interactions energy: -289.045 where: short stacking energy: -135.464 Base-Backbone interact. energy: -1.061 local terms energy: -129.926775 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -297.502002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.502002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.580956 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -86.918 Base-Backbone interact. energy: 0.128 local terms energy: -117.001187 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -634.768547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.768547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.934034 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -192.101 Base-Backbone interact. energy: -0.402 local terms energy: -196.490753 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -614.404787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.404787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.829816 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -194.120 Base-Backbone interact. energy: -0.018 local terms energy: -178.719737 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -620.740769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.740769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.825127 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -195.350 Base-Backbone interact. energy: -0.324 local terms energy: -182.413049 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -572.799419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.063954 (E_RNA) where: Base-Base interactions energy: -395.872 where: short stacking energy: -183.079 Base-Backbone interact. energy: -1.662 local terms energy: -175.530377 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -520.951536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.951536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.153034 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -166.366 Base-Backbone interact. energy: -1.188 local terms energy: -159.759298 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -514.136118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.136118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.307914 (E_RNA) where: Base-Base interactions energy: -349.744 where: short stacking energy: -157.362 Base-Backbone interact. energy: -1.494 local terms energy: -163.070040 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -498.124384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.124384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.190395 (E_RNA) where: Base-Base interactions energy: -342.048 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.752 local terms energy: -155.389933 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -369.185616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.185616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.185616 (E_RNA) where: Base-Base interactions energy: -247.304 where: short stacking energy: -127.014 Base-Backbone interact. energy: 1.002 local terms energy: -122.883962 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -424.503492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.503492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.775948 (E_RNA) where: Base-Base interactions energy: -290.605 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.665 local terms energy: -133.505785 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -318.430845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.430845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.004039 (E_RNA) where: Base-Base interactions energy: -201.648 where: short stacking energy: -92.616 Base-Backbone interact. energy: -0.242 local terms energy: -117.114211 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -627.558021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.558021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.558021 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -199.861 Base-Backbone interact. energy: 0.117 local terms energy: -180.536529 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -630.316071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.316071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.354007 (E_RNA) where: Base-Base interactions energy: -442.567 where: short stacking energy: -192.934 Base-Backbone interact. energy: -0.992 local terms energy: -186.795139 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -610.807915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.807915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.089387 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -188.112 Base-Backbone interact. energy: -0.010 local terms energy: -188.973040 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -582.659056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880934 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -186.255 Base-Backbone interact. energy: -0.619 local terms energy: -174.639347 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -519.689371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.689371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.799722 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.997 local terms energy: -160.069684 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -506.305747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.305747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.399846 (E_RNA) where: Base-Base interactions energy: -346.702 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.690 local terms energy: -159.008257 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -460.884414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.989376 (E_RNA) where: Base-Base interactions energy: -310.867 where: short stacking energy: -139.368 Base-Backbone interact. energy: -1.282 local terms energy: -148.840462 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -474.991921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.991921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.095057 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.427 local terms energy: -134.057816 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -350.939920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.939920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.122156 (E_RNA) where: Base-Base interactions energy: -248.571 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.346 local terms energy: -103.204895 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 1.182 (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: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -301.612143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.612143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019532 (E_RNA) where: Base-Base interactions energy: -199.079 where: short stacking energy: -109.483 Base-Backbone interact. energy: 2.650 local terms energy: -105.590110 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -633.774089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.774089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.930679 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -192.764 Base-Backbone interact. energy: -0.949 local terms energy: -188.749365 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -618.690091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.690091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.698280 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -189.905 Base-Backbone interact. energy: -1.449 local terms energy: -182.160801 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -593.898344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016486 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -184.042 Base-Backbone interact. energy: -0.245 local terms energy: -184.245274 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -593.714671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.836939 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -193.440 Base-Backbone interact. energy: -0.307 local terms energy: -177.491497 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -547.631916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756389 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -175.834 Base-Backbone interact. energy: 0.315 local terms energy: -164.685283 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -495.677432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.677432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772855 (E_RNA) where: Base-Base interactions energy: -337.308 where: short stacking energy: -150.762 Base-Backbone interact. energy: -1.795 local terms energy: -156.668994 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -464.109776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.109776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.202302 (E_RNA) where: Base-Base interactions energy: -313.765 where: short stacking energy: -139.581 Base-Backbone interact. energy: -0.227 local terms energy: -150.210557 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -431.469982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.469982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.528629 (E_RNA) where: Base-Base interactions energy: -287.137 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.004 local terms energy: -144.387928 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -349.902417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.902417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.022090 (E_RNA) where: Base-Base interactions energy: -221.262 where: short stacking energy: -97.592 Base-Backbone interact. energy: 2.772 local terms energy: -131.532380 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -316.967999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.967999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.523373 (E_RNA) where: Base-Base interactions energy: -180.476 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.498 local terms energy: -136.548809 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -629.954620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.954620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.041425 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -199.708 Base-Backbone interact. energy: -1.157 local terms energy: -184.254494 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -633.433722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.433722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.501951 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -195.497 Base-Backbone interact. energy: -0.033 local terms energy: -193.586684 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -604.622302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.622302 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -182.824 Base-Backbone interact. energy: -0.122 local terms energy: -194.603735 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -582.693378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830411 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.471 local terms energy: -182.495535 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -524.218107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.218107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.409780 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -175.468 Base-Backbone interact. energy: 0.375 local terms energy: -141.887403 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -517.019842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.019842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.081720 (E_RNA) where: Base-Base interactions energy: -350.223 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.696 local terms energy: -166.163436 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -463.189430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.189430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.481333 (E_RNA) where: Base-Base interactions energy: -311.505 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.130 local terms energy: -151.846684 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -434.558903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.558903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.758622 (E_RNA) where: Base-Base interactions energy: -299.604 where: short stacking energy: -135.209 Base-Backbone interact. energy: 1.048 local terms energy: -136.202672 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -376.343378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.343378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.714552 (E_RNA) where: Base-Base interactions energy: -253.812 where: short stacking energy: -104.756 Base-Backbone interact. energy: -0.213 local terms energy: -122.689402 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -299.457930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.457930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.827866 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -96.895 Base-Backbone interact. energy: 0.869 local terms energy: -106.464405 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -637.480554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.480554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.653442 (E_RNA) where: Base-Base interactions energy: -451.116 where: short stacking energy: -202.864 Base-Backbone interact. energy: -0.222 local terms energy: -186.315441 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -628.004652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.004652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.096958 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -198.618 Base-Backbone interact. energy: -1.434 local terms energy: -188.944663 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -593.573281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597679 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -196.252 Base-Backbone interact. energy: -0.015 local terms energy: -175.588925 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -603.467172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.542864 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -184.404 Base-Backbone interact. energy: 0.281 local terms energy: -182.837599 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -526.130108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.130108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.441056 (E_RNA) where: Base-Base interactions energy: -360.867 where: short stacking energy: -151.580 Base-Backbone interact. energy: -1.458 local terms energy: -164.115814 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -509.195863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234452 (E_RNA) where: Base-Base interactions energy: -340.236 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.952 local terms energy: -168.045672 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -449.971045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.971045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.039967 (E_RNA) where: Base-Base interactions energy: -287.858 where: short stacking energy: -141.756 Base-Backbone interact. energy: -0.244 local terms energy: -161.937833 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -445.077422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.077422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.389182 (E_RNA) where: Base-Base interactions energy: -306.324 where: short stacking energy: -142.133 Base-Backbone interact. energy: 0.657 local terms energy: -139.721768 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -330.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.158714 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -93.448 Base-Backbone interact. energy: -0.941 local terms energy: -122.884124 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -317.313018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.313018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656177 (E_RNA) where: Base-Base interactions energy: -211.502 where: short stacking energy: -113.417 Base-Backbone interact. energy: 1.362 local terms energy: -107.516498 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -634.331393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.331393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.367113 (E_RNA) where: Base-Base interactions energy: -450.108 where: short stacking energy: -203.816 Base-Backbone interact. energy: -0.066 local terms energy: -184.193680 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -626.412728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.412728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.478404 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -188.726 Base-Backbone interact. energy: -0.854 local terms energy: -183.413742 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -594.371130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393538 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -184.129 Base-Backbone interact. energy: -0.742 local terms energy: -173.781896 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -609.243013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.243013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468041 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -188.180 Base-Backbone interact. energy: -0.382 local terms energy: -178.095384 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -571.810729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.810729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854511 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -177.921 Base-Backbone interact. energy: -0.567 local terms energy: -167.558527 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -517.117396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.143129 (E_RNA) where: Base-Base interactions energy: -358.045 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.414 local terms energy: -158.684109 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -448.996407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.996407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.150119 (E_RNA) where: Base-Base interactions energy: -312.735 where: short stacking energy: -144.020 Base-Backbone interact. energy: 0.231 local terms energy: -136.646481 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -440.667306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.667306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.447251 (E_RNA) where: Base-Base interactions energy: -291.987 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.200 local terms energy: -149.259806 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -335.654548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.654548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.360362 (E_RNA) where: Base-Base interactions energy: -202.779 where: short stacking energy: -97.146 Base-Backbone interact. energy: 2.068 local terms energy: -135.649269 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -306.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.085265 (E_RNA) where: Base-Base interactions energy: -179.721 where: short stacking energy: -86.239 Base-Backbone interact. energy: -1.437 local terms energy: -124.927398 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -634.432126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.432126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.708556 (E_RNA) where: Base-Base interactions energy: -443.634 where: short stacking energy: -199.146 Base-Backbone interact. energy: -0.158 local terms energy: -190.916762 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -633.805327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.805327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.865157 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -196.145 Base-Backbone interact. energy: -0.253 local terms energy: -194.438979 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -625.613866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.613866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.734230 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -198.031 Base-Backbone interact. energy: -0.471 local terms energy: -182.478154 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -579.947004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.947004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110617 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -182.473 Base-Backbone interact. energy: -0.171 local terms energy: -184.723754 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.081328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.081328 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -182.505 Base-Backbone interact. energy: -1.034 local terms energy: -162.105262 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -522.893460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.893460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.910133 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.603 local terms energy: -149.088304 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -479.244503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.244503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654068 (E_RNA) where: Base-Base interactions energy: -331.358 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.716 local terms energy: -147.580133 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -425.809635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.809635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.198847 (E_RNA) where: Base-Base interactions energy: -281.400 where: short stacking energy: -122.805 Base-Backbone interact. energy: -1.199 local terms energy: -143.599876 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -315.017378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.017378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.301608 (E_RNA) where: Base-Base interactions energy: -196.455 where: short stacking energy: -87.543 Base-Backbone interact. energy: -0.089 local terms energy: -118.758012 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -314.671593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.671593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.807480 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -94.231 Base-Backbone interact. energy: -0.495 local terms energy: -105.838605 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -638.716725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.716725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.721430 (E_RNA) where: Base-Base interactions energy: -449.515 where: short stacking energy: -202.186 Base-Backbone interact. energy: -0.602 local terms energy: -188.603983 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -629.071828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.071828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.231126 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -201.434 Base-Backbone interact. energy: 0.391 local terms energy: -194.560035 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -601.275670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419458 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -194.999 Base-Backbone interact. energy: 0.583 local terms energy: -174.251022 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -600.762177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.373267 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -193.081 Base-Backbone interact. energy: -0.301 local terms energy: -182.411312 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -561.614825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.614825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646493 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -187.729 Base-Backbone interact. energy: -0.035 local terms energy: -169.545985 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -517.684325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.684325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.887473 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -149.891 Base-Backbone interact. energy: -0.257 local terms energy: -160.142005 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -488.566875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.566875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.861010 (E_RNA) where: Base-Base interactions energy: -338.475 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.243 local terms energy: -150.143647 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -431.071173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.071173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.613927 (E_RNA) where: Base-Base interactions energy: -304.501 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.179 local terms energy: -126.934173 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -306.380267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.380267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.626198 (E_RNA) where: Base-Base interactions energy: -200.981 where: short stacking energy: -96.074 Base-Backbone interact. energy: -0.844 local terms energy: -104.801402 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -335.024228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.024228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.457391 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.361 local terms energy: -115.326293 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -631.747682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.747682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.973023 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -196.867 Base-Backbone interact. energy: -1.078 local terms energy: -192.757024 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -633.904750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.904750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.999261 (E_RNA) where: Base-Base interactions energy: -446.577 where: short stacking energy: -204.940 Base-Backbone interact. energy: -0.452 local terms energy: -186.970151 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -617.886390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.886390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.899466 (E_RNA) where: Base-Base interactions energy: -445.514 where: short stacking energy: -198.615 Base-Backbone interact. energy: -0.311 local terms energy: -172.073761 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -595.807780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.807780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008440 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -182.867 Base-Backbone interact. energy: -0.018 local terms energy: -179.626387 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -567.642413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915287 (E_RNA) where: Base-Base interactions energy: -395.246 where: short stacking energy: -173.836 Base-Backbone interact. energy: 0.131 local terms energy: -172.800199 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -501.558521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.558521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.679113 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -155.406 Base-Backbone interact. energy: 0.147 local terms energy: -149.130201 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -481.802121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.802121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.911876 (E_RNA) where: Base-Base interactions energy: -329.452 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.435 local terms energy: -152.025412 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -421.027325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.027325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.505319 (E_RNA) where: Base-Base interactions energy: -280.776 where: short stacking energy: -124.268 Base-Backbone interact. energy: -0.275 local terms energy: -140.454563 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -329.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.317736 (E_RNA) where: Base-Base interactions energy: -199.154 where: short stacking energy: -93.614 Base-Backbone interact. energy: -0.533 local terms energy: -129.630340 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -295.168039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.168039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.243274 (E_RNA) where: Base-Base interactions energy: -190.619 where: short stacking energy: -105.179 Base-Backbone interact. energy: 1.531 local terms energy: -106.155167 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -625.931213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.931213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.981705 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -195.940 Base-Backbone interact. energy: -0.018 local terms energy: -189.457441 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -616.905977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.905977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.923211 (E_RNA) where: Base-Base interactions energy: -452.853 where: short stacking energy: -197.803 Base-Backbone interact. energy: -0.054 local terms energy: -164.016731 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -615.441179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.441179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.454548 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -195.074 Base-Backbone interact. energy: -0.069 local terms energy: -184.986801 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -598.759634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778681 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -184.754 Base-Backbone interact. energy: -0.621 local terms energy: -178.127556 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -574.634706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.952344 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -181.221 Base-Backbone interact. energy: -0.001 local terms energy: -176.266809 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -476.041973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.041973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.325416 (E_RNA) where: Base-Base interactions energy: -319.655 where: short stacking energy: -127.901 Base-Backbone interact. energy: -1.222 local terms energy: -155.448144 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -503.257338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.257338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361634 (E_RNA) where: Base-Base interactions energy: -350.564 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.963 local terms energy: -151.834672 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -381.959527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.101689 (E_RNA) where: Base-Base interactions energy: -266.621 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.280 local terms energy: -115.200793 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -333.039968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.039968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.096810 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.381 local terms energy: -112.511057 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -334.599312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.599312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.874057 (E_RNA) where: Base-Base interactions energy: -213.471 where: short stacking energy: -104.044 Base-Backbone interact. energy: 3.416 local terms energy: -124.819629 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -618.562911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.562911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.841167 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -187.417 Base-Backbone interact. energy: -0.350 local terms energy: -187.024034 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -616.423773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.423773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565013 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -180.716 Base-Backbone interact. energy: -0.654 local terms energy: -188.335924 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.920866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.120433 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -195.392 Base-Backbone interact. energy: -0.581 local terms energy: -169.116172 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -599.962075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.962075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091897 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -192.824 Base-Backbone interact. energy: -0.349 local terms energy: -179.804290 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -559.356425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506992 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.155 local terms energy: -155.913337 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -494.602069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.602069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.902215 (E_RNA) where: Base-Base interactions energy: -334.105 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.449 local terms energy: -160.348554 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -489.154220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.154220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302751 (E_RNA) where: Base-Base interactions energy: -340.648 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.547 local terms energy: -148.108273 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -411.652048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.652048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.815405 (E_RNA) where: Base-Base interactions energy: -264.487 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.524 local terms energy: -146.804897 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -350.854131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.854131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.942967 (E_RNA) where: Base-Base interactions energy: -217.708 where: short stacking energy: -105.503 Base-Backbone interact. energy: -0.644 local terms energy: -132.591375 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -327.222501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.222501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.701985 (E_RNA) where: Base-Base interactions energy: -221.604 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.320 local terms energy: -105.777783 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -625.288942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.288942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.288942 (E_RNA) where: Base-Base interactions energy: -444.436 where: short stacking energy: -201.550 Base-Backbone interact. energy: -0.046 local terms energy: -180.806493 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -622.025966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.025966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.095248 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -194.685 Base-Backbone interact. energy: -1.130 local terms energy: -173.745809 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -613.245130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.245130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383689 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -185.376 Base-Backbone interact. energy: -0.082 local terms energy: -195.107899 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -57.356 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -593.812375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890447 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -184.209 Base-Backbone interact. energy: -0.033 local terms energy: -182.348327 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -568.111211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.111211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424352 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -183.707 Base-Backbone interact. energy: -0.062 local terms energy: -157.826559 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -487.186183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.186183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.699043 (E_RNA) where: Base-Base interactions energy: -334.869 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.370 local terms energy: -152.459849 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -488.075476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.075476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.103327 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -148.007 Base-Backbone interact. energy: -1.069 local terms energy: -149.575580 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -382.192080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.192080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.980582 (E_RNA) where: Base-Base interactions energy: -251.303 where: short stacking energy: -115.930 Base-Backbone interact. energy: -0.520 local terms energy: -131.157657 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -341.403421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.403421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.736288 (E_RNA) where: Base-Base interactions energy: -204.173 where: short stacking energy: -103.400 Base-Backbone interact. energy: 1.677 local terms energy: -139.240456 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -329.465548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.555928 (E_RNA) where: Base-Base interactions energy: -204.158 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.842 local terms energy: -124.556385 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -640.907437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.907437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.961652 (E_RNA) where: Base-Base interactions energy: -457.798 where: short stacking energy: -205.238 Base-Backbone interact. energy: -0.295 local terms energy: -182.868417 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -612.010110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.010110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.010110 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -181.389 Base-Backbone interact. energy: -0.971 local terms energy: -187.421430 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -604.240491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262196 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -192.382 Base-Backbone interact. energy: -0.108 local terms energy: -181.450448 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -603.062366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259954 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -183.661 Base-Backbone interact. energy: -0.579 local terms energy: -171.160861 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -571.182422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.182422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370962 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -185.678 Base-Backbone interact. energy: -0.001 local terms energy: -175.654589 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -488.779891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.779891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.977891 (E_RNA) where: Base-Base interactions energy: -338.451 where: short stacking energy: -158.758 Base-Backbone interact. energy: 0.009 local terms energy: -150.535515 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -460.094218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.094218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.713731 (E_RNA) where: Base-Base interactions energy: -329.461 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.549 local terms energy: -130.703657 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -473.544114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.544114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.866996 (E_RNA) where: Base-Base interactions energy: -322.503 where: short stacking energy: -154.586 Base-Backbone interact. energy: -1.811 local terms energy: -149.553155 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -368.505776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.505776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.767528 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.437 local terms energy: -136.552831 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -308.932930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.932930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.396071 (E_RNA) where: Base-Base interactions energy: -197.341 where: short stacking energy: -108.740 Base-Backbone interact. energy: 1.688 local terms energy: -113.743384 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -632.130184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.130184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.167076 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -192.017 Base-Backbone interact. energy: -1.297 local terms energy: -191.210368 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -624.688240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.688240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.782770 (E_RNA) where: Base-Base interactions energy: -451.979 where: short stacking energy: -195.426 Base-Backbone interact. energy: -0.093 local terms energy: -172.710379 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -614.915097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.915097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.989478 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -191.425 Base-Backbone interact. energy: -0.799 local terms energy: -180.392630 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -572.763909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834794 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -180.187 Base-Backbone interact. energy: 0.687 local terms energy: -174.880308 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -578.490451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688939 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -185.644 Base-Backbone interact. energy: -0.250 local terms energy: -164.898993 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -475.685765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.685765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.959124 (E_RNA) where: Base-Base interactions energy: -324.185 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.459 local terms energy: -151.315169 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -492.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805864 (E_RNA) where: Base-Base interactions energy: -335.781 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.630 local terms energy: -156.395020 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -449.697429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.697429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.981398 (E_RNA) where: Base-Base interactions energy: -306.999 where: short stacking energy: -140.100 Base-Backbone interact. energy: -0.999 local terms energy: -141.983271 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -344.962043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.962043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.140862 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -114.853 Base-Backbone interact. energy: 0.699 local terms energy: -119.882110 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -295.553000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.553000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.669324 (E_RNA) where: Base-Base interactions energy: -203.207 where: short stacking energy: -92.537 Base-Backbone interact. energy: -0.692 local terms energy: -91.770211 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -627.152907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.152907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.254169 (E_RNA) where: Base-Base interactions energy: -439.120 where: short stacking energy: -192.729 Base-Backbone interact. energy: -0.996 local terms energy: -187.138287 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -627.940918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.940918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.980166 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -200.390 Base-Backbone interact. energy: -0.203 local terms energy: -183.507264 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -625.218525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.218525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.273737 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -196.981 Base-Backbone interact. energy: -0.914 local terms energy: -185.076850 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -576.216246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293650 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -190.570 Base-Backbone interact. energy: -0.105 local terms energy: -177.292226 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -584.060914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113997 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -178.267 Base-Backbone interact. energy: -0.088 local terms energy: -170.882840 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -462.946498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.946498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.102330 (E_RNA) where: Base-Base interactions energy: -324.689 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.077 local terms energy: -138.335958 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -478.482503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.482503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.854947 (E_RNA) where: Base-Base interactions energy: -324.706 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.307 local terms energy: -153.842097 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -457.001102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.001102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.239760 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.128 local terms energy: -149.918973 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -322.268701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.268701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.408583 (E_RNA) where: Base-Base interactions energy: -201.684 where: short stacking energy: -93.141 Base-Backbone interact. energy: -0.231 local terms energy: -120.493563 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -330.559642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.559642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.896190 (E_RNA) where: Base-Base interactions energy: -201.127 where: short stacking energy: -100.799 Base-Backbone interact. energy: -1.017 local terms energy: -128.751702 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -640.525207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.525207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.525207 (E_RNA) where: Base-Base interactions energy: -453.261 where: short stacking energy: -190.105 Base-Backbone interact. energy: -0.813 local terms energy: -186.450501 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -628.309933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.309933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.351689 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -188.052 Base-Backbone interact. energy: 0.940 local terms energy: -188.744547 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -620.624887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.624887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.691509 (E_RNA) where: Base-Base interactions energy: -441.256 where: short stacking energy: -197.353 Base-Backbone interact. energy: -0.625 local terms energy: -178.810402 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.140766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.140766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388904 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -186.461 Base-Backbone interact. energy: -0.601 local terms energy: -180.091150 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -583.585935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.585935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.652016 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -178.277 Base-Backbone interact. energy: -0.888 local terms energy: -182.788920 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -472.713358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.713358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.713358 (E_RNA) where: Base-Base interactions energy: -317.075 where: short stacking energy: -135.109 Base-Backbone interact. energy: -1.475 local terms energy: -154.162974 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -463.893013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.893013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147943 (E_RNA) where: Base-Base interactions energy: -322.945 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.292 local terms energy: -140.910796 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -462.991933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.991933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.094675 (E_RNA) where: Base-Base interactions energy: -320.691 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.051 local terms energy: -142.352229 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -336.477795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.477795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.594163 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -94.898 Base-Backbone interact. energy: 0.280 local terms energy: -116.456448 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -325.936206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.936206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.121940 (E_RNA) where: Base-Base interactions energy: -202.255 where: short stacking energy: -96.305 Base-Backbone interact. energy: 0.435 local terms energy: -124.301750 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -638.244423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.244423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.265284 (E_RNA) where: Base-Base interactions energy: -456.628 where: short stacking energy: -204.463 Base-Backbone interact. energy: -0.133 local terms energy: -181.503642 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -617.191396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.191396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.347006 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.540 local terms energy: -192.117984 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -607.748715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.214942 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -193.117 Base-Backbone interact. energy: -0.002 local terms energy: -180.552857 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -584.583396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.583396 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -186.761 Base-Backbone interact. energy: -1.491 local terms energy: -174.811754 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -585.669439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858419 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.041 local terms energy: -166.775748 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -482.448022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.448022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.630025 (E_RNA) where: Base-Base interactions energy: -330.975 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.325 local terms energy: -151.330543 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -457.024820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.024820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.053648 (E_RNA) where: Base-Base interactions energy: -309.487 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.061 local terms energy: -147.505851 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -415.615289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.615289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.228628 (E_RNA) where: Base-Base interactions energy: -289.631 where: short stacking energy: -139.504 Base-Backbone interact. energy: 1.470 local terms energy: -128.067743 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -360.698525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.698525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.952849 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -105.504 Base-Backbone interact. energy: 0.438 local terms energy: -142.092950 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -324.423256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.423256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.632720 (E_RNA) where: Base-Base interactions energy: -201.009 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.439 local terms energy: -123.184634 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -636.605458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.605458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.617977 (E_RNA) where: Base-Base interactions energy: -451.271 where: short stacking energy: -197.411 Base-Backbone interact. energy: -0.121 local terms energy: -185.225978 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -625.469440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.469440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.499214 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -195.757 Base-Backbone interact. energy: -0.348 local terms energy: -191.512035 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -606.461372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.461372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461372 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -197.865 Base-Backbone interact. energy: -0.127 local terms energy: -166.354900 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.499104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.499104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.693305 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -198.197 Base-Backbone interact. energy: -0.264 local terms energy: -178.358093 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -585.576290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587227 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -191.156 Base-Backbone interact. energy: -0.663 local terms energy: -165.342232 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -495.736360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.736360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.964398 (E_RNA) where: Base-Base interactions energy: -335.859 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.407 local terms energy: -159.698293 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -425.263932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.263932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.729063 (E_RNA) where: Base-Base interactions energy: -282.236 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.245 local terms energy: -143.248347 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -329.307524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.307524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.419365 (E_RNA) where: Base-Base interactions energy: -196.512 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.070 local terms energy: -132.837764 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -391.350697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.456077 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.347 local terms energy: -130.940916 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -305.011204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.011204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.450552 (E_RNA) where: Base-Base interactions energy: -179.588 where: short stacking energy: -93.432 Base-Backbone interact. energy: 0.392 local terms energy: -126.254558 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -633.941021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.941021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.992568 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -192.829 Base-Backbone interact. energy: -0.732 local terms energy: -194.712503 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -625.958954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.958954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.006899 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -193.050 Base-Backbone interact. energy: -1.605 local terms energy: -181.053684 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -614.669983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.669983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.705844 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -193.053 Base-Backbone interact. energy: -0.073 local terms energy: -172.256919 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -574.540868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.540868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831096 (E_RNA) where: Base-Base interactions energy: -408.931 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.009 local terms energy: -165.890227 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -592.019233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076073 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -187.689 Base-Backbone interact. energy: -1.565 local terms energy: -170.561012 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -475.739477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.739477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.815600 (E_RNA) where: Base-Base interactions energy: -339.864 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.226 local terms energy: -135.726070 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -445.555583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.555583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.775955 (E_RNA) where: Base-Base interactions energy: -312.303 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.579 local terms energy: -132.893380 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -349.252979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.252979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.571466 (E_RNA) where: Base-Base interactions energy: -208.769 where: short stacking energy: -111.619 Base-Backbone interact. energy: 0.284 local terms energy: -141.086240 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -393.645653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856105 (E_RNA) where: Base-Base interactions energy: -264.251 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.248 local terms energy: -129.357665 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -299.867055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.867055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.160829 (E_RNA) where: Base-Base interactions energy: -177.507 where: short stacking energy: -80.549 Base-Backbone interact. energy: 0.933 local terms energy: -123.586830 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -632.661698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.661698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.951427 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -194.060 Base-Backbone interact. energy: -0.849 local terms energy: -200.454104 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -610.774715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.774715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.776029 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -185.284 Base-Backbone interact. energy: -1.094 local terms energy: -196.803257 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -613.976824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.976824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.177826 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -189.488 Base-Backbone interact. energy: -1.325 local terms energy: -185.686590 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -606.976911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.051884 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -188.778 Base-Backbone interact. energy: -0.403 local terms energy: -180.069797 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -562.072980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.072980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168715 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -184.660 Base-Backbone interact. energy: -0.644 local terms energy: -173.768946 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -522.807221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.101945 (E_RNA) where: Base-Base interactions energy: -363.285 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.370 local terms energy: -159.446631 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -500.242459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.242459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.749554 (E_RNA) where: Base-Base interactions energy: -337.951 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.648 local terms energy: -162.150567 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -414.830987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.830987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.904694 (E_RNA) where: Base-Base interactions energy: -291.697 where: short stacking energy: -133.396 Base-Backbone interact. energy: -0.165 local terms energy: -123.042929 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -312.218618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.218618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.465300 (E_RNA) where: Base-Base interactions energy: -207.238 where: short stacking energy: -97.095 Base-Backbone interact. energy: 0.095 local terms energy: -105.322691 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -296.726123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.726123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.898912 (E_RNA) where: Base-Base interactions energy: -199.497 where: short stacking energy: -100.935 Base-Backbone interact. energy: 0.175 local terms energy: -97.577013 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -629.543049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.543049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.618670 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -194.668 Base-Backbone interact. energy: -1.446 local terms energy: -188.080390 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -620.436463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.436463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.559948 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -191.815 Base-Backbone interact. energy: -0.600 local terms energy: -187.614216 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -608.411733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560399 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -188.700 Base-Backbone interact. energy: -0.235 local terms energy: -173.615381 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -608.903916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.006425 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -177.054 Base-Backbone interact. energy: -0.859 local terms energy: -186.357128 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -571.742276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109036 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.417 local terms energy: -171.041945 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -499.181704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.280590 (E_RNA) where: Base-Base interactions energy: -346.928 where: short stacking energy: -137.584 Base-Backbone interact. energy: -1.815 local terms energy: -150.537136 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -485.184127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.184127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.282537 (E_RNA) where: Base-Base interactions energy: -337.258 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.448 local terms energy: -147.576179 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -424.609697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.609697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.814350 (E_RNA) where: Base-Base interactions energy: -273.466 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.256 local terms energy: -151.091956 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -349.095642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.095642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.194226 (E_RNA) where: Base-Base interactions energy: -231.176 where: short stacking energy: -99.860 Base-Backbone interact. energy: -1.311 local terms energy: -116.707301 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -307.042334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.042334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.562873 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -99.272 Base-Backbone interact. energy: -2.180 local terms energy: -124.532783 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -640.991139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.991139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.013954 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -203.227 Base-Backbone interact. energy: -0.728 local terms energy: -192.451569 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -606.157985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.508219 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -190.701 Base-Backbone interact. energy: -0.230 local terms energy: -184.271912 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -614.262896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.262896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.271953 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -188.907 Base-Backbone interact. energy: -0.125 local terms energy: -178.820956 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -609.434298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.434298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.719359 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -191.792 Base-Backbone interact. energy: -0.021 local terms energy: -189.116010 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -573.610777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038819 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -174.016 Base-Backbone interact. energy: -1.472 local terms energy: -175.870871 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -486.282413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.282413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302290 (E_RNA) where: Base-Base interactions energy: -348.413 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.130 local terms energy: -137.759318 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -478.749204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.749204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.066037 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.095 local terms energy: -150.454443 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -413.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.347584 (E_RNA) where: Base-Base interactions energy: -275.172 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.497 local terms energy: -137.679402 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -397.856672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.856672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.905554 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -117.399 Base-Backbone interact. energy: 0.351 local terms energy: -130.694008 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -310.148878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.148878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.319500 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -102.633 Base-Backbone interact. energy: 2.029 local terms energy: -108.394769 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -633.779485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.779485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.011811 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -202.554 Base-Backbone interact. energy: -0.173 local terms energy: -186.068426 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.407397 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -188.038 Base-Backbone interact. energy: -0.997 local terms energy: -181.323458 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -615.939159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.939159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.064720 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -190.476 Base-Backbone interact. energy: -0.065 local terms energy: -183.448711 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -595.193716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410857 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -189.019 Base-Backbone interact. energy: -0.467 local terms energy: -178.223623 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -584.270111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.621077 (E_RNA) where: Base-Base interactions energy: -409.198 where: short stacking energy: -185.605 Base-Backbone interact. energy: -0.493 local terms energy: -174.929481 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -494.761786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.761786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.007800 (E_RNA) where: Base-Base interactions energy: -340.795 where: short stacking energy: -151.531 Base-Backbone interact. energy: -1.002 local terms energy: -153.210245 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -459.554190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.554190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.992203 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.749 local terms energy: -150.867005 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -418.342044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.342044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.680999 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.778 local terms energy: -139.361365 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -414.384006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.384006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.509128 (E_RNA) where: Base-Base interactions energy: -291.517 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.259 local terms energy: -122.733453 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -305.962879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.169660 (E_RNA) where: Base-Base interactions energy: -183.089 where: short stacking energy: -88.586 Base-Backbone interact. energy: -0.882 local terms energy: -122.198932 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -628.897490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.897490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.112996 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -192.050 Base-Backbone interact. energy: -0.282 local terms energy: -187.320493 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -619.062339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.062339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.315969 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -189.115 Base-Backbone interact. energy: -0.184 local terms energy: -188.023603 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -606.035635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.067074 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -193.149 Base-Backbone interact. energy: -1.656 local terms energy: -180.566430 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -596.468455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.468455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483740 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -196.587 Base-Backbone interact. energy: -0.006 local terms energy: -174.825605 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -54.991 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -612.643740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.643740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.744380 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -191.587 Base-Backbone interact. energy: -0.620 local terms energy: -179.143285 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -494.571003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.571003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.991221 (E_RNA) where: Base-Base interactions energy: -336.642 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.550 local terms energy: -157.799607 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -486.186846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.186846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.273554 (E_RNA) where: Base-Base interactions energy: -339.481 where: short stacking energy: -148.470 Base-Backbone interact. energy: 0.881 local terms energy: -147.673607 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -426.002321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.002321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.328142 (E_RNA) where: Base-Base interactions energy: -286.955 where: short stacking energy: -129.685 Base-Backbone interact. energy: -0.604 local terms energy: -138.768363 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -404.243486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.243486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.372832 (E_RNA) where: Base-Base interactions energy: -277.151 where: short stacking energy: -134.615 Base-Backbone interact. energy: 0.687 local terms energy: -127.909161 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -337.020607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.020607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.235589 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.621 local terms energy: -125.918590 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -626.808201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.808201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.822590 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -192.422 Base-Backbone interact. energy: -0.014 local terms energy: -195.460400 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -628.259742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.259742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.259742 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -201.575 Base-Backbone interact. energy: -0.352 local terms energy: -189.304641 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -582.121340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450725 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -184.993 Base-Backbone interact. energy: -0.005 local terms energy: -176.906884 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -596.382236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.945727 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -191.937 Base-Backbone interact. energy: -0.795 local terms energy: -176.676658 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -587.636593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.757599 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -192.108 Base-Backbone interact. energy: -0.694 local terms energy: -158.645175 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -469.214731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.214731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496604 (E_RNA) where: Base-Base interactions energy: -315.646 where: short stacking energy: -134.492 Base-Backbone interact. energy: -0.314 local terms energy: -153.536689 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -469.507188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.507188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.679568 (E_RNA) where: Base-Base interactions energy: -313.108 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.519 local terms energy: -156.053296 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -401.311808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.311808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.395460 (E_RNA) where: Base-Base interactions energy: -255.333 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.732 local terms energy: -145.329984 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -380.046974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.729147 (E_RNA) where: Base-Base interactions energy: -261.382 where: short stacking energy: -111.445 Base-Backbone interact. energy: -1.569 local terms energy: -117.778409 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -321.196466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.196466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.344628 (E_RNA) where: Base-Base interactions energy: -205.644 where: short stacking energy: -96.607 Base-Backbone interact. energy: 0.112 local terms energy: -115.812049 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -630.305718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.305718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.738437 (E_RNA) where: Base-Base interactions energy: -440.377 where: short stacking energy: -196.748 Base-Backbone interact. energy: -0.506 local terms energy: -189.855146 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -626.431296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.431296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.519163 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -202.508 Base-Backbone interact. energy: -0.762 local terms energy: -188.991416 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -586.770147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.770147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014147 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -186.687 Base-Backbone interact. energy: -0.013 local terms energy: -176.699333 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -599.567508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653030 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -189.804 Base-Backbone interact. energy: -0.670 local terms energy: -174.830424 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -593.558687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.558687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741846 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -187.386 Base-Backbone interact. energy: -0.284 local terms energy: -170.452788 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -476.984503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.984503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.401815 (E_RNA) where: Base-Base interactions energy: -339.619 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.218 local terms energy: -137.564941 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -454.960855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.960855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.032873 (E_RNA) where: Base-Base interactions energy: -318.189 where: short stacking energy: -145.293 Base-Backbone interact. energy: -0.263 local terms energy: -136.580827 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -437.204310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.204310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.434647 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.143 local terms energy: -131.496272 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -378.025602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.025602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478922 (E_RNA) where: Base-Base interactions energy: -253.418 where: short stacking energy: -118.609 Base-Backbone interact. energy: 1.245 local terms energy: -126.305200 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -336.845284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.845284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.130431 (E_RNA) where: Base-Base interactions energy: -202.562 where: short stacking energy: -83.629 Base-Backbone interact. energy: 0.446 local terms energy: -136.014232 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -23.912 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -628.738246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.738246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.790605 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -195.207 Base-Backbone interact. energy: -0.059 local terms energy: -194.775475 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -56.265 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -626.801090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.801090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.889156 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -198.682 Base-Backbone interact. energy: -0.797 local terms energy: -183.633559 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -54.928 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -612.397193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.458132 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -194.282 Base-Backbone interact. energy: -1.330 local terms energy: -170.109108 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -578.884075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.884075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940291 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.399 local terms energy: -159.175236 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -584.583991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703750 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -191.571 Base-Backbone interact. energy: -1.159 local terms energy: -174.892379 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -471.951847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.951847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.239529 (E_RNA) where: Base-Base interactions energy: -328.615 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.764 local terms energy: -142.860021 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -447.958392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.958392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.118065 (E_RNA) where: Base-Base interactions energy: -302.058 where: short stacking energy: -127.143 Base-Backbone interact. energy: -1.099 local terms energy: -144.961081 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -462.593696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.731526 (E_RNA) where: Base-Base interactions energy: -324.850 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.223 local terms energy: -137.658677 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -383.158969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.158969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.725090 (E_RNA) where: Base-Base interactions energy: -257.499 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.974 local terms energy: -125.251194 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -292.627820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.627820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.771436 (E_RNA) where: Base-Base interactions energy: -180.297 where: short stacking energy: -80.711 Base-Backbone interact. energy: -0.670 local terms energy: -111.804630 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -647.519149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.519149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.548879 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -200.213 Base-Backbone interact. energy: -1.004 local terms energy: -199.588957 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -633.461993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.461993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.540634 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -189.029 Base-Backbone interact. energy: -0.378 local terms energy: -188.067070 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -612.409596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.409596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554492 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -195.730 Base-Backbone interact. energy: -0.324 local terms energy: -185.325844 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -599.925352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068398 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -187.681 Base-Backbone interact. energy: 1.597 local terms energy: -172.481312 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -58.089 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -578.704471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.993599 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -185.289 Base-Backbone interact. energy: 0.192 local terms energy: -179.834638 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -488.774021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.256148 (E_RNA) where: Base-Base interactions energy: -334.234 where: short stacking energy: -150.719 Base-Backbone interact. energy: -1.104 local terms energy: -153.918310 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -425.563699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.563699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.109683 (E_RNA) where: Base-Base interactions energy: -281.931 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.336 local terms energy: -143.842286 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -456.711652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.711652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.348445 (E_RNA) where: Base-Base interactions energy: -307.433 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.884 local terms energy: -149.031669 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -398.478249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.478249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.667139 (E_RNA) where: Base-Base interactions energy: -273.237 where: short stacking energy: -119.391 Base-Backbone interact. energy: -1.524 local terms energy: -123.905911 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -315.988723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.988723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.213963 (E_RNA) where: Base-Base interactions energy: -181.406 where: short stacking energy: -92.126 Base-Backbone interact. energy: 0.842 local terms energy: -135.650265 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -631.568666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.568666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.677588 (E_RNA) where: Base-Base interactions energy: -452.541 where: short stacking energy: -199.307 Base-Backbone interact. energy: -0.288 local terms energy: -178.848684 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -620.058798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.058798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.096435 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -183.946 Base-Backbone interact. energy: -0.730 local terms energy: -183.367610 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -613.547807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.547807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.696705 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -195.124 Base-Backbone interact. energy: -0.439 local terms energy: -183.630987 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -601.643673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671961 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -189.270 Base-Backbone interact. energy: -0.620 local terms energy: -170.103876 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -55.418 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -572.461609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.765244 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.169 local terms energy: -167.788446 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -482.733209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.733209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.983828 (E_RNA) where: Base-Base interactions energy: -334.450 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.925 local terms energy: -147.608570 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -408.539342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.551918 (E_RNA) where: Base-Base interactions energy: -265.668 where: short stacking energy: -118.423 Base-Backbone interact. energy: 0.341 local terms energy: -143.225094 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -456.531516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.531516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.968412 (E_RNA) where: Base-Base interactions energy: -316.355 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.767 local terms energy: -139.845769 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -375.232683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.232683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.452605 (E_RNA) where: Base-Base interactions energy: -239.843 where: short stacking energy: -110.247 Base-Backbone interact. energy: 0.401 local terms energy: -136.010084 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -313.029962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.029962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.029962 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -94.766 Base-Backbone interact. energy: -0.224 local terms energy: -106.619839 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -631.508564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.508564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.673682 (E_RNA) where: Base-Base interactions energy: -449.399 where: short stacking energy: -194.719 Base-Backbone interact. energy: -0.762 local terms energy: -181.512961 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -627.236077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.236077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.294623 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -195.116 Base-Backbone interact. energy: -0.011 local terms energy: -188.856823 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -612.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.168025 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -186.690 Base-Backbone interact. energy: -0.581 local terms energy: -177.429347 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -600.282257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314182 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -194.911 Base-Backbone interact. energy: -0.012 local terms energy: -174.153680 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -575.555848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852085 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -180.344 Base-Backbone interact. energy: -1.186 local terms energy: -171.756588 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -507.458389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.458389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549897 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -153.250 Base-Backbone interact. energy: -1.462 local terms energy: -146.440343 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -409.616985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.616985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.817548 (E_RNA) where: Base-Base interactions energy: -277.890 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.613 local terms energy: -131.314241 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -462.901746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.901746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.228070 (E_RNA) where: Base-Base interactions energy: -324.143 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.358 local terms energy: -138.726641 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -377.416896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.416896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613032 (E_RNA) where: Base-Base interactions energy: -253.707 where: short stacking energy: -116.050 Base-Backbone interact. energy: -1.254 local terms energy: -122.651383 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -331.589235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.589235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.324608 (E_RNA) where: Base-Base interactions energy: -219.839 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.058 local terms energy: -112.427556 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -619.956111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.956111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.103767 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.547 local terms energy: -191.747733 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -615.998919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.998919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.107180 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -187.178 Base-Backbone interact. energy: -0.194 local terms energy: -180.629285 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -612.805242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.805242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817692 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -184.790 Base-Backbone interact. energy: -0.019 local terms energy: -174.370024 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -602.166803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241838 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -189.408 Base-Backbone interact. energy: 0.008 local terms energy: -177.069335 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -565.152119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581796 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.732 local terms energy: -168.230755 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -499.087821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.087821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204887 (E_RNA) where: Base-Base interactions energy: -347.874 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.209 local terms energy: -151.121162 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -455.983065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.983065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471185 (E_RNA) where: Base-Base interactions energy: -312.629 where: short stacking energy: -136.215 Base-Backbone interact. energy: -2.715 local terms energy: -141.127794 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -388.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.737439 (E_RNA) where: Base-Base interactions energy: -261.728 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.172 local terms energy: -126.836610 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -403.492355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.492355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.716117 (E_RNA) where: Base-Base interactions energy: -268.241 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.941 local terms energy: -134.533999 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -347.223903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.223903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.260247 (E_RNA) where: Base-Base interactions energy: -224.799 where: short stacking energy: -106.304 Base-Backbone interact. energy: -0.248 local terms energy: -122.213527 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -625.377952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.377952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.403270 (E_RNA) where: Base-Base interactions energy: -450.391 where: short stacking energy: -206.899 Base-Backbone interact. energy: -0.529 local terms energy: -174.483510 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -613.171313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.171313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.250624 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -183.321 Base-Backbone interact. energy: -0.662 local terms energy: -178.553342 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -618.419878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.419878 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -190.452 Base-Backbone interact. energy: -0.232 local terms energy: -192.284644 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -593.589803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782653 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -185.240 Base-Backbone interact. energy: -0.615 local terms energy: -169.575081 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -570.447634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571090 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -187.861 Base-Backbone interact. energy: -0.076 local terms energy: -155.681081 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -506.072648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.072648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089085 (E_RNA) where: Base-Base interactions energy: -347.622 where: short stacking energy: -155.941 Base-Backbone interact. energy: 0.204 local terms energy: -158.671732 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -434.353562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.353562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.436618 (E_RNA) where: Base-Base interactions energy: -289.487 where: short stacking energy: -124.001 Base-Backbone interact. energy: -0.755 local terms energy: -144.194497 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -358.665610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.665610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.084760 (E_RNA) where: Base-Base interactions energy: -239.437 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.352 local terms energy: -119.295526 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -382.329367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.744375 (E_RNA) where: Base-Base interactions energy: -248.933 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.881 local terms energy: -132.930378 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -306.101076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.101076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.220983 (E_RNA) where: Base-Base interactions energy: -188.272 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.619 local terms energy: -117.329338 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -630.848886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.848886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.947598 (E_RNA) where: Base-Base interactions energy: -453.300 where: short stacking energy: -195.981 Base-Backbone interact. energy: 1.842 local terms energy: -179.489871 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -620.521427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.521427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.597116 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -191.825 Base-Backbone interact. energy: -0.207 local terms energy: -176.415662 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -611.041022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.041022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041022 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -191.988 Base-Backbone interact. energy: 0.383 local terms energy: -176.638932 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -603.828764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.828764 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -194.543 Base-Backbone interact. energy: 0.035 local terms energy: -179.080082 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -571.281629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495087 (E_RNA) where: Base-Base interactions energy: -393.635 where: short stacking energy: -174.525 Base-Backbone interact. energy: 0.128 local terms energy: -177.987656 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -517.087090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.087090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.172656 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.300 local terms energy: -157.097394 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -432.829078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.829078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.881254 (E_RNA) where: Base-Base interactions energy: -291.509 where: short stacking energy: -140.867 Base-Backbone interact. energy: 3.877 local terms energy: -145.249415 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -322.644132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.644132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.927091 (E_RNA) where: Base-Base interactions energy: -203.612 where: short stacking energy: -100.944 Base-Backbone interact. energy: 0.667 local terms energy: -119.982039 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -393.592123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.874544 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -110.546 Base-Backbone interact. energy: -1.832 local terms energy: -131.594935 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -369.651533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.651533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.067884 (E_RNA) where: Base-Base interactions energy: -251.354 where: short stacking energy: -113.061 Base-Backbone interact. energy: -1.990 local terms energy: -116.724162 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -630.840658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.840658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.980497 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -191.376 Base-Backbone interact. energy: -0.242 local terms energy: -188.905704 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -627.039177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.039177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.195390 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -195.587 Base-Backbone interact. energy: -0.011 local terms energy: -194.009188 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -620.118286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.118286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.266353 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -197.003 Base-Backbone interact. energy: 0.789 local terms energy: -178.140505 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -604.306201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.551342 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -194.239 Base-Backbone interact. energy: -0.017 local terms energy: -174.349498 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -564.854781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.930336 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -186.588 Base-Backbone interact. energy: -1.567 local terms energy: -173.969842 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -501.907823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.083725 (E_RNA) where: Base-Base interactions energy: -355.103 where: short stacking energy: -160.417 Base-Backbone interact. energy: -1.942 local terms energy: -145.038975 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -449.524188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.572542 (E_RNA) where: Base-Base interactions energy: -304.786 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.096 local terms energy: -144.690409 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -395.006527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.006527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.143671 (E_RNA) where: Base-Base interactions energy: -272.977 where: short stacking energy: -119.920 Base-Backbone interact. energy: 5.128 local terms energy: -127.295114 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -314.087629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.087629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.415469 (E_RNA) where: Base-Base interactions energy: -192.601 where: short stacking energy: -92.062 Base-Backbone interact. energy: 1.101 local terms energy: -122.915613 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -385.681183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.681183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.834639 (E_RNA) where: Base-Base interactions energy: -264.088 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.641 local terms energy: -121.104855 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -623.900567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.900567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.984675 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -190.980 Base-Backbone interact. energy: 0.161 local terms energy: -187.283678 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -612.202649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252877 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -190.534 Base-Backbone interact. energy: -0.285 local terms energy: -183.686718 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -605.749495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749495 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -188.734 Base-Backbone interact. energy: -3.229 local terms energy: -183.279366 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -606.005558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.005558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034137 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -197.524 Base-Backbone interact. energy: -0.025 local terms energy: -176.893215 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -558.743984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.743984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.170369 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.217 local terms energy: -168.876132 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -525.844596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.844596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.904252 (E_RNA) where: Base-Base interactions energy: -367.711 where: short stacking energy: -161.684 Base-Backbone interact. energy: 0.472 local terms energy: -158.665588 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -467.881379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.881379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.230607 (E_RNA) where: Base-Base interactions energy: -314.115 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.806 local terms energy: -153.310029 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -359.589711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.589711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.971156 (E_RNA) where: Base-Base interactions energy: -226.883 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.242 local terms energy: -132.845980 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -397.718015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.718015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.953257 (E_RNA) where: Base-Base interactions energy: -265.674 where: short stacking energy: -133.131 Base-Backbone interact. energy: 0.153 local terms energy: -132.431675 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -319.736414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.736414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.188300 (E_RNA) where: Base-Base interactions energy: -195.247 where: short stacking energy: -91.761 Base-Backbone interact. energy: 2.038 local terms energy: -126.978765 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -624.938208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.938208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.938208 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -187.550 Base-Backbone interact. energy: -0.184 local terms energy: -191.611550 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -623.700766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.700766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.929412 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -197.712 Base-Backbone interact. energy: -0.025 local terms energy: -186.335872 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -614.697117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.697117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.316330 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -190.210 Base-Backbone interact. energy: -0.035 local terms energy: -186.511939 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -598.638463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.707859 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -187.510 Base-Backbone interact. energy: -1.215 local terms energy: -176.052756 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -548.218931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307413 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -174.588 Base-Backbone interact. energy: -0.596 local terms energy: -175.332307 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -489.173203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.173203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.486371 (E_RNA) where: Base-Base interactions energy: -325.643 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.532 local terms energy: -163.312123 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -464.588711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.588711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.818919 (E_RNA) where: Base-Base interactions energy: -314.969 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.262 local terms energy: -149.587400 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -422.337322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.337322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.489300 (E_RNA) where: Base-Base interactions energy: -302.413 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.437 local terms energy: -119.639159 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -324.354849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.354849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.776365 (E_RNA) where: Base-Base interactions energy: -207.721 where: short stacking energy: -97.989 Base-Backbone interact. energy: 1.533 local terms energy: -118.587956 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -322.833645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.833645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.151531 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.314 local terms energy: -114.669100 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -632.467604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.467604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.476713 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -197.879 Base-Backbone interact. energy: -0.870 local terms energy: -188.646333 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -625.598567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.598567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.622433 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -193.341 Base-Backbone interact. energy: -0.864 local terms energy: -190.416516 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -615.322073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.322073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.489812 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -186.052 Base-Backbone interact. energy: -0.008 local terms energy: -188.734328 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -608.286878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.286878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405312 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -200.208 Base-Backbone interact. energy: -0.581 local terms energy: -172.417188 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -560.104848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332384 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.388 local terms energy: -166.234442 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -504.045914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.045914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.045914 (E_RNA) where: Base-Base interactions energy: -344.034 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.761 local terms energy: -159.250984 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -462.515085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.515085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.551878 (E_RNA) where: Base-Base interactions energy: -310.151 where: short stacking energy: -152.436 Base-Backbone interact. energy: -1.386 local terms energy: -151.015382 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -439.334212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.334212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.431889 (E_RNA) where: Base-Base interactions energy: -306.134 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.384 local terms energy: -132.914481 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -345.660750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.660750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.870462 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -96.581 Base-Backbone interact. energy: -2.503 local terms energy: -125.892145 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -300.757106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.757106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.029967 (E_RNA) where: Base-Base interactions energy: -161.285 where: short stacking energy: -83.363 Base-Backbone interact. energy: 0.484 local terms energy: -140.229216 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -635.876067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.876067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.895113 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -195.696 Base-Backbone interact. energy: 1.431 local terms energy: -198.459170 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -614.191283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.191283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.261406 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -188.749 Base-Backbone interact. energy: -1.684 local terms energy: -183.172613 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -615.221823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.221823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.229284 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -195.007 Base-Backbone interact. energy: 0.248 local terms energy: -180.828538 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -611.177830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.177830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.280001 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -190.769 Base-Backbone interact. energy: 1.488 local terms energy: -179.699361 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -552.416433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.416433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771974 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.706 local terms energy: -168.927880 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -511.751037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.813823 (E_RNA) where: Base-Base interactions energy: -352.870 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.275 local terms energy: -158.668323 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -441.614652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.614652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.699741 (E_RNA) where: Base-Base interactions energy: -293.682 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.384 local terms energy: -147.633471 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -416.145402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.145402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.253905 (E_RNA) where: Base-Base interactions energy: -270.469 where: short stacking energy: -116.597 Base-Backbone interact. energy: -1.087 local terms energy: -144.698241 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -334.319692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.319692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.500795 (E_RNA) where: Base-Base interactions energy: -214.919 where: short stacking energy: -103.156 Base-Backbone interact. energy: 5.431 local terms energy: -125.013133 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -332.756082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.756082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.984863 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -96.072 Base-Backbone interact. energy: -0.463 local terms energy: -131.125140 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -637.798509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.798509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.028442 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -197.111 Base-Backbone interact. energy: -0.796 local terms energy: -200.647179 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -616.518509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.518509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.521737 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -190.127 Base-Backbone interact. energy: -0.248 local terms energy: -193.060749 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -614.134822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.134822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.256606 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -184.492 Base-Backbone interact. energy: 0.147 local terms energy: -187.374109 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -615.893285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.893285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.966446 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -194.997 Base-Backbone interact. energy: -0.189 local terms energy: -184.597238 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -573.419479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.735658 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.015 local terms energy: -183.000192 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -495.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.404883 (E_RNA) where: Base-Base interactions energy: -349.245 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.670 local terms energy: -145.490225 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -449.859492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.859492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.011360 (E_RNA) where: Base-Base interactions energy: -311.325 where: short stacking energy: -129.701 Base-Backbone interact. energy: -0.655 local terms energy: -138.031124 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -438.532573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.532573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.249544 (E_RNA) where: Base-Base interactions energy: -292.532 where: short stacking energy: -128.842 Base-Backbone interact. energy: -1.782 local terms energy: -144.935372 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -333.648372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.648372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.795879 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.326 local terms energy: -120.426958 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -300.499148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.499148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.938663 (E_RNA) where: Base-Base interactions energy: -183.691 where: short stacking energy: -74.724 Base-Backbone interact. energy: -0.466 local terms energy: -116.782004 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -644.304813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.304813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.306601 (E_RNA) where: Base-Base interactions energy: -450.004 where: short stacking energy: -199.280 Base-Backbone interact. energy: -0.824 local terms energy: -193.478594 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -606.387979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.470804 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -184.131 Base-Backbone interact. energy: -0.163 local terms energy: -182.642852 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -625.289966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.289966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.302126 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -194.173 Base-Backbone interact. energy: 0.344 local terms energy: -181.984516 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -596.296657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329394 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -190.475 Base-Backbone interact. energy: -0.750 local terms energy: -182.206603 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -570.138055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316208 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -181.744 Base-Backbone interact. energy: -0.041 local terms energy: -175.246590 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -465.631193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.631193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.239224 (E_RNA) where: Base-Base interactions energy: -329.268 where: short stacking energy: -149.280 Base-Backbone interact. energy: -1.643 local terms energy: -135.328503 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -510.390230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.390230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619637 (E_RNA) where: Base-Base interactions energy: -349.047 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.068 local terms energy: -161.504613 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -470.418146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.418146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.474425 (E_RNA) where: Base-Base interactions energy: -318.403 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.234 local terms energy: -151.837223 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -331.076268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.076268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.317905 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -112.966 Base-Backbone interact. energy: 1.050 local terms energy: -129.761995 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -312.364874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.649597 (E_RNA) where: Base-Base interactions energy: -187.995 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.805 local terms energy: -123.850274 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -633.442377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.442377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.463155 (E_RNA) where: Base-Base interactions energy: -443.804 where: short stacking energy: -192.514 Base-Backbone interact. energy: 0.515 local terms energy: -190.174712 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -622.597792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.597792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.612603 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -195.547 Base-Backbone interact. energy: -1.067 local terms energy: -176.820036 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -634.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.414009 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -192.234 Base-Backbone interact. energy: -0.593 local terms energy: -188.832909 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -594.186983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275350 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -185.522 Base-Backbone interact. energy: -0.689 local terms energy: -171.094776 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -566.156058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.156058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395952 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -181.197 Base-Backbone interact. energy: -0.276 local terms energy: -177.258362 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -487.364980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.443167 (E_RNA) where: Base-Base interactions energy: -337.311 where: short stacking energy: -153.925 Base-Backbone interact. energy: 1.512 local terms energy: -151.644751 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -453.028014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.028014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.164008 (E_RNA) where: Base-Base interactions energy: -313.681 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.199 local terms energy: -139.284127 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -450.949864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.949864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.704513 (E_RNA) where: Base-Base interactions energy: -311.345 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.817 local terms energy: -139.541897 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -41.430 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -322.948962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.948962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.169887 (E_RNA) where: Base-Base interactions energy: -215.406 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.628 local terms energy: -107.135729 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -326.876844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.876844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.299253 (E_RNA) where: Base-Base interactions energy: -208.584 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.305 local terms energy: -118.410792 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -622.534861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.534861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.975617 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -188.340 Base-Backbone interact. energy: -0.578 local terms energy: -187.142784 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -633.401563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.401563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.431173 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -195.688 Base-Backbone interact. energy: -0.008 local terms energy: -188.070132 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -616.343681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.343681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.478349 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -198.851 Base-Backbone interact. energy: -0.184 local terms energy: -178.903158 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -593.781012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863195 (E_RNA) where: Base-Base interactions energy: -397.418 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.212 local terms energy: -196.233111 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -584.114181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.251902 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.136 local terms energy: -178.790059 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -498.036455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.061672 (E_RNA) where: Base-Base interactions energy: -344.177 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.626 local terms energy: -153.258082 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -432.751803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.751803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.008901 (E_RNA) where: Base-Base interactions energy: -287.663 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.470 local terms energy: -144.875579 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -464.004389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.004389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.087255 (E_RNA) where: Base-Base interactions energy: -326.542 where: short stacking energy: -141.929 Base-Backbone interact. energy: 1.074 local terms energy: -138.618634 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -347.587273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.587273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.708405 (E_RNA) where: Base-Base interactions energy: -222.099 where: short stacking energy: -107.438 Base-Backbone interact. energy: -1.989 local terms energy: -123.621038 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -339.318826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.318826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.375715 (E_RNA) where: Base-Base interactions energy: -207.949 where: short stacking energy: -87.105 Base-Backbone interact. energy: 0.883 local terms energy: -132.309932 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -640.889324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.889324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.928271 (E_RNA) where: Base-Base interactions energy: -453.790 where: short stacking energy: -197.396 Base-Backbone interact. energy: -0.316 local terms energy: -186.822653 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -610.512845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614274 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -192.099 Base-Backbone interact. energy: -0.183 local terms energy: -168.002833 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -596.759907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.759907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918847 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -182.701 Base-Backbone interact. energy: -0.923 local terms energy: -179.263784 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -608.370709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.388720 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -188.383 Base-Backbone interact. energy: 1.000 local terms energy: -182.325285 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -591.714039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.714039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.930756 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -185.841 Base-Backbone interact. energy: -0.231 local terms energy: -165.542517 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -503.550753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879314 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.683 local terms energy: -149.224691 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -459.813984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.813984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.861436 (E_RNA) where: Base-Base interactions energy: -318.861 where: short stacking energy: -142.876 Base-Backbone interact. energy: -1.350 local terms energy: -139.650683 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -405.064989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.064989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.453027 (E_RNA) where: Base-Base interactions energy: -273.065 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.376 local terms energy: -132.011813 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -362.927140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.927140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.307108 (E_RNA) where: Base-Base interactions energy: -238.487 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.995 local terms energy: -123.825522 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -307.178006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.178006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.376067 (E_RNA) where: Base-Base interactions energy: -189.831 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.315 local terms energy: -117.230149 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -626.648603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.648603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.648603 (E_RNA) where: Base-Base interactions energy: -447.838 where: short stacking energy: -198.068 Base-Backbone interact. energy: -0.058 local terms energy: -178.752595 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -606.383322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393652 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -186.706 Base-Backbone interact. energy: -0.688 local terms energy: -182.224769 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -593.465053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534801 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.639 local terms energy: -180.888494 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -581.629512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953086 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.350 local terms energy: -169.926835 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -594.194752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474352 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -186.962 Base-Backbone interact. energy: -0.610 local terms energy: -168.284698 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -519.574285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.574285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.902487 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.637 local terms energy: -160.025346 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -474.184475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.184475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.296684 (E_RNA) where: Base-Base interactions energy: -321.082 where: short stacking energy: -146.799 Base-Backbone interact. energy: -1.513 local terms energy: -151.701715 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -355.367131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.367131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.649545 (E_RNA) where: Base-Base interactions energy: -243.711 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.222 local terms energy: -111.717088 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -343.964672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.964672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.080782 (E_RNA) where: Base-Base interactions energy: -226.382 where: short stacking energy: -109.181 Base-Backbone interact. energy: -0.704 local terms energy: -116.994684 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -342.128227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.128227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.817500 (E_RNA) where: Base-Base interactions energy: -218.653 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.074 local terms energy: -124.090696 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -627.526508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.526508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.551769 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -195.639 Base-Backbone interact. energy: -0.219 local terms energy: -186.758651 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -609.818842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.830110 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -192.047 Base-Backbone interact. energy: -0.161 local terms energy: -187.736446 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -608.561510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.561510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790399 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -191.867 Base-Backbone interact. energy: -0.344 local terms energy: -179.199790 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -590.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308965 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -179.404 Base-Backbone interact. energy: -0.372 local terms energy: -177.964038 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -568.216232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422693 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.015 local terms energy: -178.315950 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -488.059036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.059036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.385394 (E_RNA) where: Base-Base interactions energy: -333.239 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.751 local terms energy: -154.395867 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -467.267072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.267072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.510680 (E_RNA) where: Base-Base interactions energy: -324.898 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.834 local terms energy: -141.779238 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -376.114219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.114219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.220992 (E_RNA) where: Base-Base interactions energy: -247.476 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.416 local terms energy: -128.328712 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -332.171193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.171193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.490580 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -107.456 Base-Backbone interact. energy: -1.748 local terms energy: -127.329183 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -306.809126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.809126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.453879 (E_RNA) where: Base-Base interactions energy: -185.084 where: short stacking energy: -90.498 Base-Backbone interact. energy: 2.078 local terms energy: -124.448052 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -632.426265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.426265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.484121 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -194.368 Base-Backbone interact. energy: -0.982 local terms energy: -188.538665 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -611.730347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.730347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.745185 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -195.506 Base-Backbone interact. energy: -0.303 local terms energy: -181.112921 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -595.661645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095222 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -190.307 Base-Backbone interact. energy: -0.559 local terms energy: -186.068381 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -602.527126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579986 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -184.614 Base-Backbone interact. energy: -0.281 local terms energy: -184.549627 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -581.568169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.677218 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.400 local terms energy: -163.123751 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -494.213698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.213698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.257452 (E_RNA) where: Base-Base interactions energy: -350.140 where: short stacking energy: -158.339 Base-Backbone interact. energy: -1.464 local terms energy: -142.653363 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -484.084599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.183985 (E_RNA) where: Base-Base interactions energy: -340.657 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.379 local terms energy: -143.147651 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -392.047540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317367 (E_RNA) where: Base-Base interactions energy: -253.195 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.236 local terms energy: -138.886420 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -324.587029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.587029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.744196 (E_RNA) where: Base-Base interactions energy: -202.615 where: short stacking energy: -97.099 Base-Backbone interact. energy: 1.792 local terms energy: -123.921402 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -320.039043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.039043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.071286 (E_RNA) where: Base-Base interactions energy: -199.500 where: short stacking energy: -91.608 Base-Backbone interact. energy: -1.251 local terms energy: -119.320874 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -639.443656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.443656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.486451 (E_RNA) where: Base-Base interactions energy: -451.930 where: short stacking energy: -200.087 Base-Backbone interact. energy: -0.269 local terms energy: -187.287872 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -614.335636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.335636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.548528 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -196.336 Base-Backbone interact. energy: -0.159 local terms energy: -177.799193 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -617.698528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.698528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.783981 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -192.915 Base-Backbone interact. energy: -0.012 local terms energy: -182.110937 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -577.010448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.010448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239103 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.126 local terms energy: -183.151005 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -580.694888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987613 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -185.995 Base-Backbone interact. energy: -1.898 local terms energy: -161.745791 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -515.473186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.473186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.474615 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.393 local terms energy: -152.374379 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -457.894706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.081469 (E_RNA) where: Base-Base interactions energy: -298.391 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.516 local terms energy: -159.173814 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -385.385245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.385245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.875408 (E_RNA) where: Base-Base interactions energy: -252.669 where: short stacking energy: -109.133 Base-Backbone interact. energy: 0.290 local terms energy: -133.496907 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -362.397073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.397073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.780805 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.245 local terms energy: -131.977854 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -319.603847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.603847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.821314 (E_RNA) where: Base-Base interactions energy: -185.779 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.405 local terms energy: -133.637435 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -624.552334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.552334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.840090 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -196.568 Base-Backbone interact. energy: -1.385 local terms energy: -183.765179 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -620.807170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.807170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.843074 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -190.768 Base-Backbone interact. energy: -0.266 local terms energy: -179.541274 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -609.166409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.166409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212666 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -189.500 Base-Backbone interact. energy: -0.654 local terms energy: -182.716856 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -608.312124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472295 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -176.433 Base-Backbone interact. energy: -0.464 local terms energy: -186.244838 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -555.101647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.275455 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.770 local terms energy: -168.507164 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -515.848824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.848824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.098362 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -172.862 Base-Backbone interact. energy: 1.470 local terms energy: -146.952407 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -452.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.050645 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -123.191 Base-Backbone interact. energy: -1.888 local terms energy: -155.811924 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -406.749530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.749530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.130183 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.058 local terms energy: -142.571616 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -354.765752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.765752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.927375 (E_RNA) where: Base-Base interactions energy: -215.363 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.896 local terms energy: -138.668216 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -389.274766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.274766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.402358 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -122.301 Base-Backbone interact. energy: -0.082 local terms energy: -132.632071 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -628.576144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.576144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.718845 (E_RNA) where: Base-Base interactions energy: -450.424 where: short stacking energy: -195.664 Base-Backbone interact. energy: -0.477 local terms energy: -177.817552 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -634.944667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.944667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.044250 (E_RNA) where: Base-Base interactions energy: -448.954 where: short stacking energy: -197.244 Base-Backbone interact. energy: -0.363 local terms energy: -185.727295 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -626.171564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.171564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.286423 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -190.501 Base-Backbone interact. energy: -0.470 local terms energy: -189.104402 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.644491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709240 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -186.563 Base-Backbone interact. energy: -0.013 local terms energy: -171.956181 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -509.456558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.456558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.682771 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.353 local terms energy: -157.280498 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -530.584771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.584771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729486 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.594 local terms energy: -159.623118 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -442.390339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.390339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673996 (E_RNA) where: Base-Base interactions energy: -304.380 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.052 local terms energy: -138.241621 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -394.767727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.767727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.007946 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.463 local terms energy: -136.959537 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -324.845243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.845243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.942068 (E_RNA) where: Base-Base interactions energy: -205.629 where: short stacking energy: -112.955 Base-Backbone interact. energy: -0.123 local terms energy: -119.189539 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -322.047610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.047610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.147525 (E_RNA) where: Base-Base interactions energy: -197.305 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.285 local terms energy: -124.558147 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -632.005524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.005524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.224996 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -194.157 Base-Backbone interact. energy: -0.600 local terms energy: -197.780621 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -626.796864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.796864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.796864 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -192.961 Base-Backbone interact. energy: -0.251 local terms energy: -188.190480 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -611.137176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.137176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188152 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -191.203 Base-Backbone interact. energy: -0.599 local terms energy: -185.355899 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -598.140557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297871 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -182.027 Base-Backbone interact. energy: -0.091 local terms energy: -169.242999 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -505.106301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400530 (E_RNA) where: Base-Base interactions energy: -345.431 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.544 local terms energy: -159.425661 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -562.491789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902809 (E_RNA) where: Base-Base interactions energy: -399.824 where: short stacking energy: -184.801 Base-Backbone interact. energy: -0.281 local terms energy: -162.797642 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -415.750196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.750196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.075342 (E_RNA) where: Base-Base interactions energy: -274.295 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.266 local terms energy: -141.514415 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -379.977367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.977367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.342052 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.085 local terms energy: -135.810979 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -325.803964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.803964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.950582 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.117 local terms energy: -121.272708 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -327.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.208193 (E_RNA) where: Base-Base interactions energy: -201.871 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.327 local terms energy: -126.010224 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -636.435706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.435706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.451600 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -193.378 Base-Backbone interact. energy: -0.498 local terms energy: -196.581895 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -626.338377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.338377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.479410 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -197.301 Base-Backbone interact. energy: -0.016 local terms energy: -186.792754 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -613.247426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.247426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423084 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -193.477 Base-Backbone interact. energy: -0.074 local terms energy: -178.801951 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -606.785082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.525985 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -179.102 Base-Backbone interact. energy: -0.654 local terms energy: -179.628989 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -571.107127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276071 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -182.671 Base-Backbone interact. energy: 0.927 local terms energy: -178.963703 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -506.520299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.520299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.608932 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.799 local terms energy: -157.047288 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -439.132061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.132061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.204138 (E_RNA) where: Base-Base interactions energy: -292.185 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.851 local terms energy: -146.168690 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -378.800671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.800671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.323030 (E_RNA) where: Base-Base interactions energy: -252.953 where: short stacking energy: -116.160 Base-Backbone interact. energy: 0.345 local terms energy: -126.715428 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -338.035772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.035772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.048564 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -104.397 Base-Backbone interact. energy: 1.995 local terms energy: -118.796277 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -335.927960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.927960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.667311 (E_RNA) where: Base-Base interactions energy: -209.600 where: short stacking energy: -103.719 Base-Backbone interact. energy: -0.486 local terms energy: -126.581980 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -629.518701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.518701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.602548 (E_RNA) where: Base-Base interactions energy: -448.034 where: short stacking energy: -192.221 Base-Backbone interact. energy: -1.105 local terms energy: -180.463311 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -631.719567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.719567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.725620 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -194.926 Base-Backbone interact. energy: -0.049 local terms energy: -185.670959 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -619.145621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.145621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.325859 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -194.288 Base-Backbone interact. energy: -0.172 local terms energy: -176.147832 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -588.700758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764862 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.797 local terms energy: -183.186655 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -587.303589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379636 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -179.353 Base-Backbone interact. energy: 0.492 local terms energy: -174.333160 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -463.066862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.066862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.087176 (E_RNA) where: Base-Base interactions energy: -318.354 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.741 local terms energy: -143.992371 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -473.471582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.471582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.879994 (E_RNA) where: Base-Base interactions energy: -319.949 where: short stacking energy: -150.935 Base-Backbone interact. energy: -1.634 local terms energy: -152.296877 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -364.568603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.568603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.763849 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.088 local terms energy: -133.566542 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -350.124926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.212828 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -115.446 Base-Backbone interact. energy: 2.252 local terms energy: -123.816703 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -323.518549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.518549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.165237 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -95.057 Base-Backbone interact. energy: -1.439 local terms energy: -119.868862 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -630.451437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.451437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.718734 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -196.652 Base-Backbone interact. energy: -0.091 local terms energy: -186.283097 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -623.730383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.730383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.772239 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -193.933 Base-Backbone interact. energy: -0.172 local terms energy: -182.933551 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -624.980423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.980423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.135188 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -189.436 Base-Backbone interact. energy: -0.012 local terms energy: -192.634369 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -589.718626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.718626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843725 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -186.866 Base-Backbone interact. energy: -0.008 local terms energy: -181.903310 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -623.431509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.431509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.625584 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -189.861 Base-Backbone interact. energy: -0.016 local terms energy: -183.951472 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -448.055689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.055689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.181208 (E_RNA) where: Base-Base interactions energy: -321.834 where: short stacking energy: -135.317 Base-Backbone interact. energy: -1.468 local terms energy: -124.879292 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -464.404517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.404517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.616069 (E_RNA) where: Base-Base interactions energy: -323.523 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.946 local terms energy: -140.146603 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -357.147016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.147016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.206833 (E_RNA) where: Base-Base interactions energy: -235.003 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.191 local terms energy: -122.012890 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -381.267214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.267214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526790 (E_RNA) where: Base-Base interactions energy: -244.791 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.302 local terms energy: -136.433582 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -332.446420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.446420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.474468 (E_RNA) where: Base-Base interactions energy: -225.917 where: short stacking energy: -100.455 Base-Backbone interact. energy: -0.614 local terms energy: -105.943294 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -634.444703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.444703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.615550 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -191.623 Base-Backbone interact. energy: -0.910 local terms energy: -190.596824 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -627.001649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.001649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.038275 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -195.258 Base-Backbone interact. energy: -0.017 local terms energy: -182.470767 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -611.357556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.357556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.391542 (E_RNA) where: Base-Base interactions energy: -426.078 where: short stacking energy: -191.663 Base-Backbone interact. energy: -0.044 local terms energy: -185.269707 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -603.342328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.342328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.466716 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -179.567 Base-Backbone interact. energy: -1.477 local terms energy: -173.501238 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -571.786347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210970 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -171.954 Base-Backbone interact. energy: 0.082 local terms energy: -172.764755 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -503.822232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.822232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.944309 (E_RNA) where: Base-Base interactions energy: -355.952 where: short stacking energy: -147.096 Base-Backbone interact. energy: 1.780 local terms energy: -149.771643 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -430.270405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.270405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.856345 (E_RNA) where: Base-Base interactions energy: -285.161 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.363 local terms energy: -145.332363 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -411.903770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.903770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.997443 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -127.488 Base-Backbone interact. energy: 2.209 local terms energy: -130.726450 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -338.081484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.081484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.408793 (E_RNA) where: Base-Base interactions energy: -237.080 where: short stacking energy: -129.425 Base-Backbone interact. energy: -0.385 local terms energy: -100.943729 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -319.752771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.752771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.051236 (E_RNA) where: Base-Base interactions energy: -191.882 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.292 local terms energy: -127.877317 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -638.147556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.147556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.168902 (E_RNA) where: Base-Base interactions energy: -448.612 where: short stacking energy: -191.997 Base-Backbone interact. energy: -0.378 local terms energy: -189.179103 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -613.491188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.491188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692717 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.139 local terms energy: -175.780636 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -606.813770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.813770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984647 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -186.109 Base-Backbone interact. energy: -0.460 local terms energy: -174.043357 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -606.530921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.530921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.623221 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -190.995 Base-Backbone interact. energy: -1.180 local terms energy: -178.142676 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -580.040345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.040345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278740 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -182.181 Base-Backbone interact. energy: -0.406 local terms energy: -175.141509 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -501.362147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.362147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.474892 (E_RNA) where: Base-Base interactions energy: -344.586 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.745 local terms energy: -156.143966 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -436.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.168489 (E_RNA) where: Base-Base interactions energy: -294.112 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.468 local terms energy: -141.588621 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -462.275767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.275767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.702692 (E_RNA) where: Base-Base interactions energy: -329.521 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.066 local terms energy: -133.115498 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -355.066318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.066318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.192373 (E_RNA) where: Base-Base interactions energy: -236.525 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.303 local terms energy: -118.364668 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -320.860311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.860311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.973175 (E_RNA) where: Base-Base interactions energy: -200.482 where: short stacking energy: -98.645 Base-Backbone interact. energy: -0.589 local terms energy: -119.901530 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -627.466989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.466989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.632730 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -199.879 Base-Backbone interact. energy: -0.503 local terms energy: -181.531361 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -616.202751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.202751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.252326 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -187.984 Base-Backbone interact. energy: -0.048 local terms energy: -183.906325 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -613.473415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.473415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483118 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -193.839 Base-Backbone interact. energy: -0.585 local terms energy: -177.803038 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -616.949453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.949453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.083788 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -194.839 Base-Backbone interact. energy: -0.127 local terms energy: -184.351445 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -572.762138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.207086 (E_RNA) where: Base-Base interactions energy: -385.128 where: short stacking energy: -177.234 Base-Backbone interact. energy: 0.056 local terms energy: -188.134698 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -481.776752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.776752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877047 (E_RNA) where: Base-Base interactions energy: -334.173 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.444 local terms energy: -147.259491 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -411.898960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.898960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.385278 (E_RNA) where: Base-Base interactions energy: -270.494 where: short stacking energy: -126.509 Base-Backbone interact. energy: -1.253 local terms energy: -140.638380 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -466.474035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.474035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.681984 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.770 local terms energy: -126.204838 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -337.355303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.355303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.642548 (E_RNA) where: Base-Base interactions energy: -209.709 where: short stacking energy: -99.869 Base-Backbone interact. energy: 2.011 local terms energy: -129.944331 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -315.007535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.007535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.120118 (E_RNA) where: Base-Base interactions energy: -197.184 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.529 local terms energy: -117.407872 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -632.955243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.955243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.982708 (E_RNA) where: Base-Base interactions energy: -444.964 where: short stacking energy: -195.254 Base-Backbone interact. energy: -0.036 local terms energy: -187.982505 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -624.966267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.966267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.082991 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -185.472 Base-Backbone interact. energy: 0.041 local terms energy: -192.450293 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -607.540673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.540673 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -187.266 Base-Backbone interact. energy: -0.886 local terms energy: -183.600529 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -596.611453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753288 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -190.995 Base-Backbone interact. energy: -0.637 local terms energy: -170.293981 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.142955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522598 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.700 local terms energy: -181.670718 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -512.577345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.577345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.664556 (E_RNA) where: Base-Base interactions energy: -362.236 where: short stacking energy: -178.689 Base-Backbone interact. energy: -0.172 local terms energy: -150.257145 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -497.201013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.201013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.462226 (E_RNA) where: Base-Base interactions energy: -339.649 where: short stacking energy: -140.129 Base-Backbone interact. energy: -1.325 local terms energy: -156.487822 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -449.108064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.108064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.176276 (E_RNA) where: Base-Base interactions energy: -305.350 where: short stacking energy: -134.260 Base-Backbone interact. energy: -0.296 local terms energy: -143.530450 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -348.140454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.140454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.346995 (E_RNA) where: Base-Base interactions energy: -236.586 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.527 local terms energy: -111.233854 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -318.636416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.636416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.756942 (E_RNA) where: Base-Base interactions energy: -209.133 where: short stacking energy: -89.348 Base-Backbone interact. energy: 1.884 local terms energy: -111.507770 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -628.078233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.078233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.090400 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -193.931 Base-Backbone interact. energy: 0.329 local terms energy: -188.430866 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -624.196822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.196822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.238311 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -202.929 Base-Backbone interact. energy: -0.026 local terms energy: -181.434482 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -607.551942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.551942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.616163 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -196.357 Base-Backbone interact. energy: -0.345 local terms energy: -176.214158 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -591.804994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.804994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834523 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -189.349 Base-Backbone interact. energy: -0.240 local terms energy: -175.599049 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -598.484787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602787 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -182.641 Base-Backbone interact. energy: -1.019 local terms energy: -170.462813 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -525.389318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.389318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.515658 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -167.284 Base-Backbone interact. energy: -1.187 local terms energy: -163.867453 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -485.887163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.887163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.123753 (E_RNA) where: Base-Base interactions energy: -350.330 where: short stacking energy: -142.491 Base-Backbone interact. energy: -1.845 local terms energy: -133.948478 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -460.740759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.740759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.167057 (E_RNA) where: Base-Base interactions energy: -320.468 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.689 local terms energy: -140.009136 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -330.068346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.068346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.491567 (E_RNA) where: Base-Base interactions energy: -226.977 where: short stacking energy: -106.479 Base-Backbone interact. energy: 0.536 local terms energy: -104.051078 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -324.986287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.986287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.042254 (E_RNA) where: Base-Base interactions energy: -204.594 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.146 local terms energy: -120.302044 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -631.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.705747 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -199.946 Base-Backbone interact. energy: -0.135 local terms energy: -188.417687 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -616.099491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.099491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.161788 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -191.838 Base-Backbone interact. energy: -0.329 local terms energy: -172.052871 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -614.181438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.181438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.313738 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -183.166 Base-Backbone interact. energy: -0.746 local terms energy: -187.549842 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -594.742663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804971 (E_RNA) where: Base-Base interactions energy: -404.910 where: short stacking energy: -191.688 Base-Backbone interact. energy: -0.239 local terms energy: -189.655719 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -577.427332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690315 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.314 local terms energy: -169.254714 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -502.258074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.258074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.350226 (E_RNA) where: Base-Base interactions energy: -349.777 where: short stacking energy: -148.028 Base-Backbone interact. energy: -1.024 local terms energy: -151.549784 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -525.572888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737346 (E_RNA) where: Base-Base interactions energy: -365.063 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.367 local terms energy: -160.307482 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -475.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.478042 (E_RNA) where: Base-Base interactions energy: -325.440 where: short stacking energy: -147.261 Base-Backbone interact. energy: 1.167 local terms energy: -151.204164 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -344.925726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.925726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.997706 (E_RNA) where: Base-Base interactions energy: -219.359 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.206 local terms energy: -125.432663 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -312.596279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.596279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.722914 (E_RNA) where: Base-Base interactions energy: -205.049 where: short stacking energy: -97.154 Base-Backbone interact. energy: 1.606 local terms energy: -109.279645 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -631.582774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.582774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.582774 (E_RNA) where: Base-Base interactions energy: -446.841 where: short stacking energy: -197.565 Base-Backbone interact. energy: -0.322 local terms energy: -184.419615 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -620.397202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.397202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.399022 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -193.704 Base-Backbone interact. energy: -0.006 local terms energy: -186.042798 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -611.166233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.233922 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -184.596 Base-Backbone interact. energy: -0.841 local terms energy: -183.230165 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -590.330488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429831 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -193.893 Base-Backbone interact. energy: -0.720 local terms energy: -185.281555 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -596.111272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.111272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369174 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -188.164 Base-Backbone interact. energy: -0.495 local terms energy: -179.877852 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -518.595495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.595495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846728 (E_RNA) where: Base-Base interactions energy: -358.458 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.229 local terms energy: -160.159952 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -500.354704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.354704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.675414 (E_RNA) where: Base-Base interactions energy: -359.409 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.428 local terms energy: -140.838471 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -488.798679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.798679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.920990 (E_RNA) where: Base-Base interactions energy: -338.379 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.135 local terms energy: -150.407228 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -328.892537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.892537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.978010 (E_RNA) where: Base-Base interactions energy: -199.577 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.305 local terms energy: -129.096504 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -311.548432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.548432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.742456 (E_RNA) where: Base-Base interactions energy: -179.385 where: short stacking energy: -95.535 Base-Backbone interact. energy: -0.512 local terms energy: -132.845656 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -636.851302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.851302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.885859 (E_RNA) where: Base-Base interactions energy: -453.446 where: short stacking energy: -190.409 Base-Backbone interact. energy: -0.558 local terms energy: -182.882200 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -620.074416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.074416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.211568 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -198.486 Base-Backbone interact. energy: -0.742 local terms energy: -179.359567 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -618.732810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.732810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.005252 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -201.968 Base-Backbone interact. energy: -0.129 local terms energy: -189.710461 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -593.315949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395959 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -192.752 Base-Backbone interact. energy: -0.598 local terms energy: -173.266760 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -596.520145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885778 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -182.662 Base-Backbone interact. energy: -0.407 local terms energy: -183.088059 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -517.220580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.220580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253646 (E_RNA) where: Base-Base interactions energy: -351.310 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.477 local terms energy: -165.467144 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -513.618759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.618759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.672928 (E_RNA) where: Base-Base interactions energy: -365.736 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.596 local terms energy: -147.341384 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -463.055958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.055958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.253310 (E_RNA) where: Base-Base interactions energy: -322.172 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.297 local terms energy: -140.783385 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -317.647633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.647633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.722101 (E_RNA) where: Base-Base interactions energy: -189.428 where: short stacking energy: -100.100 Base-Backbone interact. energy: 2.968 local terms energy: -131.262684 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -304.070120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.070120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.441405 (E_RNA) where: Base-Base interactions energy: -186.808 where: short stacking energy: -104.119 Base-Backbone interact. energy: 1.718 local terms energy: -119.351384 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -630.703182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.703182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.733689 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -189.494 Base-Backbone interact. energy: -0.476 local terms energy: -189.947430 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -623.571636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.571636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.657209 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -183.168 Base-Backbone interact. energy: -0.312 local terms energy: -185.970553 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -617.687340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.687340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.800694 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -193.979 Base-Backbone interact. energy: -0.096 local terms energy: -187.533488 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -617.854369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.854369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.854369 (E_RNA) where: Base-Base interactions energy: -432.875 where: short stacking energy: -191.863 Base-Backbone interact. energy: -0.097 local terms energy: -184.882012 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -571.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203798 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -180.270 Base-Backbone interact. energy: -0.001 local terms energy: -182.766420 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -502.621137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.621137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.702069 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -155.537 Base-Backbone interact. energy: 0.907 local terms energy: -153.980083 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -482.109801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.109801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.109801 (E_RNA) where: Base-Base interactions energy: -331.922 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.570 local terms energy: -149.617812 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -478.355457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.355457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.584062 (E_RNA) where: Base-Base interactions energy: -328.296 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.033 local terms energy: -150.255061 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -317.642432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.642432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.902638 (E_RNA) where: Base-Base interactions energy: -206.765 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.960 local terms energy: -110.178060 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -315.841916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.841916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.934637 (E_RNA) where: Base-Base interactions energy: -188.188 where: short stacking energy: -93.333 Base-Backbone interact. energy: -0.356 local terms energy: -127.390405 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -625.585876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.585876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.622377 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -191.191 Base-Backbone interact. energy: -0.703 local terms energy: -185.146625 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -626.400838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.400838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.400838 (E_RNA) where: Base-Base interactions energy: -449.988 where: short stacking energy: -193.711 Base-Backbone interact. energy: 0.534 local terms energy: -176.945906 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -611.640038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.640038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.978347 (E_RNA) where: Base-Base interactions energy: -438.179 where: short stacking energy: -201.773 Base-Backbone interact. energy: -0.232 local terms energy: -173.566838 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -606.377615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439072 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -186.086 Base-Backbone interact. energy: -0.027 local terms energy: -185.802438 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -573.905480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023035 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -186.770 Base-Backbone interact. energy: 0.977 local terms energy: -171.554825 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -497.965461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.965461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.040155 (E_RNA) where: Base-Base interactions energy: -345.179 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.167 local terms energy: -152.693735 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -485.348523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.501054 (E_RNA) where: Base-Base interactions energy: -335.265 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.065 local terms energy: -150.170555 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -485.854270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.854270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.112418 (E_RNA) where: Base-Base interactions energy: -350.117 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.127 local terms energy: -135.868041 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -325.282454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.011112 (E_RNA) where: Base-Base interactions energy: -208.449 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.038 local terms energy: -117.524303 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -306.491080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.491080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.657471 (E_RNA) where: Base-Base interactions energy: -194.436 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.746 local terms energy: -111.475466 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -629.200326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.200326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.341965 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -192.051 Base-Backbone interact. energy: -1.660 local terms energy: -192.267099 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -617.507910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.507910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.611405 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -197.800 Base-Backbone interact. energy: 1.746 local terms energy: -180.012521 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -606.323753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.394995 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -188.865 Base-Backbone interact. energy: -0.667 local terms energy: -179.776052 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -586.809690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812274 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -185.137 Base-Backbone interact. energy: -0.433 local terms energy: -174.774820 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -573.078178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.078178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127402 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -180.303 Base-Backbone interact. energy: -0.125 local terms energy: -176.276877 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -497.461140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.461140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.261230 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -150.776 Base-Backbone interact. energy: 4.231 local terms energy: -160.772316 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.154 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -475.019748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.019748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.137997 (E_RNA) where: Base-Base interactions energy: -339.772 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.117 local terms energy: -135.248971 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -532.722394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.722394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780200 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.064 local terms energy: -160.556821 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -306.682951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.682951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.682951 (E_RNA) where: Base-Base interactions energy: -183.693 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.254 local terms energy: -122.736227 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -321.789426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.789426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.109849 (E_RNA) where: Base-Base interactions energy: -199.794 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.205 local terms energy: -122.110749 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -632.049819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.049819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.062009 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -185.366 Base-Backbone interact. energy: -0.558 local terms energy: -196.047712 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -632.436201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.436201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.491803 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -193.070 Base-Backbone interact. energy: -0.971 local terms energy: -187.725074 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -605.197450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.308782 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.415 local terms energy: -184.674344 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -604.293626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.427590 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -184.715 Base-Backbone interact. energy: -0.670 local terms energy: -180.310096 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453972 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.129 local terms energy: -182.117241 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -506.284761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.284761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.330841 (E_RNA) where: Base-Base interactions energy: -348.450 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.437 local terms energy: -157.444006 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -515.853021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.853021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083081 (E_RNA) where: Base-Base interactions energy: -358.818 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.512 local terms energy: -156.752959 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -432.889211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.889211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.142259 (E_RNA) where: Base-Base interactions energy: -292.998 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.310 local terms energy: -139.834329 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -329.465136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.649189 (E_RNA) where: Base-Base interactions energy: -191.458 where: short stacking energy: -102.671 Base-Backbone interact. energy: -0.332 local terms energy: -137.859193 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -305.576933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.576933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.917250 (E_RNA) where: Base-Base interactions energy: -183.616 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.670 local terms energy: -121.631580 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -632.640650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.640650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.680186 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -193.655 Base-Backbone interact. energy: -0.124 local terms energy: -181.256258 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -627.148381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.148381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.213890 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -193.895 Base-Backbone interact. energy: 0.100 local terms energy: -188.248040 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -604.958250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.958250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297363 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -182.634 Base-Backbone interact. energy: -0.193 local terms energy: -174.876752 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -594.365288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.430716 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.018 local terms energy: -179.401772 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -574.786533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840865 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -183.533 Base-Backbone interact. energy: -0.232 local terms energy: -177.161152 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -494.066804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.350712 (E_RNA) where: Base-Base interactions energy: -335.784 where: short stacking energy: -151.326 Base-Backbone interact. energy: -1.304 local terms energy: -157.263309 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -542.623712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.623712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.703295 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.142 local terms energy: -148.527112 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -455.587892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.587892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.790635 (E_RNA) where: Base-Base interactions energy: -314.256 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.401 local terms energy: -141.134136 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -354.578963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.578963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.709140 (E_RNA) where: Base-Base interactions energy: -224.866 where: short stacking energy: -118.335 Base-Backbone interact. energy: -1.319 local terms energy: -128.523880 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -317.964126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.964126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.251415 (E_RNA) where: Base-Base interactions energy: -186.976 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.551 local terms energy: -130.724634 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -616.971469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.971469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.009776 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -186.373 Base-Backbone interact. energy: -0.373 local terms energy: -187.343407 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -626.055187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.055187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.090321 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -198.815 Base-Backbone interact. energy: 0.118 local terms energy: -180.859350 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -606.262658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343900 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -193.041 Base-Backbone interact. energy: -0.299 local terms energy: -164.621378 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -601.986909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.236752 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -194.077 Base-Backbone interact. energy: -0.658 local terms energy: -179.704449 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -572.706261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835432 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.545 local terms energy: -168.186986 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -494.897107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.936211 (E_RNA) where: Base-Base interactions energy: -337.723 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.348 local terms energy: -156.864555 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -517.228767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.228767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.275961 (E_RNA) where: Base-Base interactions energy: -357.202 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.713 local terms energy: -159.360843 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -426.990650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.990650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.132119 (E_RNA) where: Base-Base interactions energy: -287.693 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.624 local terms energy: -138.814625 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -348.820574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.820574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.036425 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -89.164 Base-Backbone interact. energy: 0.001 local terms energy: -120.968333 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -317.680557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.680557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.797950 (E_RNA) where: Base-Base interactions energy: -204.785 where: short stacking energy: -92.210 Base-Backbone interact. energy: -1.539 local terms energy: -111.474479 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -622.928626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.928626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.099115 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -196.439 Base-Backbone interact. energy: -0.004 local terms energy: -183.558211 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -613.592098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.592098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.073663 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -195.833 Base-Backbone interact. energy: 0.243 local terms energy: -184.794314 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -607.509160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.509160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.624361 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -186.086 Base-Backbone interact. energy: -0.442 local terms energy: -172.175429 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -579.455611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566177 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -185.000 Base-Backbone interact. energy: 0.155 local terms energy: -177.801961 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -591.514297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.514297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592062 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -183.786 Base-Backbone interact. energy: -0.516 local terms energy: -174.017596 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -543.684899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.684899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.867501 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -160.213 Base-Backbone interact. energy: 4.233 local terms energy: -160.415058 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -483.638341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.638341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830074 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.429 local terms energy: -148.083567 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -456.482196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.482196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.665792 (E_RNA) where: Base-Base interactions energy: -312.860 where: short stacking energy: -131.833 Base-Backbone interact. energy: -1.563 local terms energy: -142.242229 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -312.664466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.664466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.295215 (E_RNA) where: Base-Base interactions energy: -212.180 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.587 local terms energy: -100.528342 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -312.417072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.417072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.836503 (E_RNA) where: Base-Base interactions energy: -190.799 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.475 local terms energy: -121.562748 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -635.465809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.465809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.486727 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -199.594 Base-Backbone interact. energy: -1.036 local terms energy: -197.651572 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -619.357963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.357963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.439386 (E_RNA) where: Base-Base interactions energy: -440.931 where: short stacking energy: -197.910 Base-Backbone interact. energy: -0.439 local terms energy: -178.069760 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -611.570549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.570549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.637100 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -186.293 Base-Backbone interact. energy: -0.645 local terms energy: -174.878698 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -579.166110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.166110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506039 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -187.572 Base-Backbone interact. energy: -0.596 local terms energy: -173.671726 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -566.320383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.320383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646743 (E_RNA) where: Base-Base interactions energy: -390.929 where: short stacking energy: -179.520 Base-Backbone interact. energy: -0.787 local terms energy: -174.930080 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -586.353026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410997 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -181.916 Base-Backbone interact. energy: -0.141 local terms energy: -172.410894 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -481.020272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.020272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.055209 (E_RNA) where: Base-Base interactions energy: -344.255 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.109 local terms energy: -136.690364 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -462.054201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.054201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.273235 (E_RNA) where: Base-Base interactions energy: -317.670 where: short stacking energy: -140.359 Base-Backbone interact. energy: 3.094 local terms energy: -147.698014 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -332.447739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.447739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.709267 (E_RNA) where: Base-Base interactions energy: -193.354 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.647 local terms energy: -138.708337 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -306.995038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.995038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.093843 (E_RNA) where: Base-Base interactions energy: -194.257 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.222 local terms energy: -112.615519 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -635.660428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.660428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.718646 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -196.711 Base-Backbone interact. energy: -0.399 local terms energy: -187.433195 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -626.261955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.261955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.307369 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -192.967 Base-Backbone interact. energy: -0.026 local terms energy: -183.829626 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -606.084072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.609650 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -193.655 Base-Backbone interact. energy: -0.049 local terms energy: -177.449054 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -573.781197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.781197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956296 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -186.543 Base-Backbone interact. energy: -0.161 local terms energy: -168.091793 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -550.845078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.845078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.902439 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.723 local terms energy: -161.909184 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -567.829359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951954 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.233 local terms energy: -155.903803 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -486.540661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.540661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.682389 (E_RNA) where: Base-Base interactions energy: -342.059 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.952 local terms energy: -143.671424 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -459.851243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.851243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.120358 (E_RNA) where: Base-Base interactions energy: -316.524 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.642 local terms energy: -142.954191 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -315.733428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.733428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.947934 (E_RNA) where: Base-Base interactions energy: -196.149 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.294 local terms energy: -119.505456 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -335.969271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.969271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.219292 (E_RNA) where: Base-Base interactions energy: -207.800 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.379 local terms energy: -128.040441 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -636.544167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.544167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.782142 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -198.673 Base-Backbone interact. energy: -1.048 local terms energy: -187.901829 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -621.681140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.722383 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -197.295 Base-Backbone interact. energy: -0.042 local terms energy: -181.158707 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -615.601099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.601099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.644328 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -193.337 Base-Backbone interact. energy: -0.653 local terms energy: -185.294639 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -593.237740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.258134 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -189.562 Base-Backbone interact. energy: -0.584 local terms energy: -169.364503 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -564.561291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.672722 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -176.618 Base-Backbone interact. energy: -1.037 local terms energy: -171.913587 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -572.335784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452850 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -183.288 Base-Backbone interact. energy: -1.152 local terms energy: -168.300880 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -449.062598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.062598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.371610 (E_RNA) where: Base-Base interactions energy: -306.032 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.738 local terms energy: -142.601489 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -424.826103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.826103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.373261 (E_RNA) where: Base-Base interactions energy: -278.808 where: short stacking energy: -134.739 Base-Backbone interact. energy: 0.166 local terms energy: -146.731800 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -370.250289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486459 (E_RNA) where: Base-Base interactions energy: -237.635 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.494 local terms energy: -132.357443 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -306.303119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.303119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.570118 (E_RNA) where: Base-Base interactions energy: -186.149 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.406 local terms energy: -120.014516 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -636.116256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.116256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.126388 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -201.020 Base-Backbone interact. energy: -0.421 local terms energy: -185.253584 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -628.854251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.854251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.900094 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -189.735 Base-Backbone interact. energy: -2.368 local terms energy: -184.915518 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -609.736384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832163 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -198.245 Base-Backbone interact. energy: -1.651 local terms energy: -177.314731 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -612.010956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.010956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.161301 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -195.837 Base-Backbone interact. energy: -0.398 local terms energy: -180.446523 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -564.946353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050756 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -183.620 Base-Backbone interact. energy: 1.837 local terms energy: -164.123197 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -560.072392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479589 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -182.185 Base-Backbone interact. energy: -0.427 local terms energy: -165.017940 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -469.464565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.464565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.483185 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.268 local terms energy: -151.724867 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -411.801029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.801029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.916040 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.780 local terms energy: -132.211017 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -382.965142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.965142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.135985 (E_RNA) where: Base-Base interactions energy: -256.061 where: short stacking energy: -108.831 Base-Backbone interact. energy: 0.420 local terms energy: -127.494296 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -303.801432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.801432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.970981 (E_RNA) where: Base-Base interactions energy: -183.755 where: short stacking energy: -94.125 Base-Backbone interact. energy: -1.154 local terms energy: -119.062814 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -637.948486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.948486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.038185 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -196.952 Base-Backbone interact. energy: -0.051 local terms energy: -201.403332 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -620.775583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.775583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.775583 (E_RNA) where: Base-Base interactions energy: -445.066 where: short stacking energy: -191.086 Base-Backbone interact. energy: -0.450 local terms energy: -175.259198 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -613.111791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.111791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.169700 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -196.420 Base-Backbone interact. energy: -0.169 local terms energy: -185.228665 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -606.473210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.473210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.686307 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -193.914 Base-Backbone interact. energy: -0.015 local terms energy: -181.878879 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.859120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136566 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.315 local terms energy: -173.434586 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -581.764769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.799528 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -172.918 Base-Backbone interact. energy: 1.084 local terms energy: -169.394730 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -468.397347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.397347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.579076 (E_RNA) where: Base-Base interactions energy: -328.432 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.943 local terms energy: -139.203820 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -456.863104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.065210 (E_RNA) where: Base-Base interactions energy: -322.231 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.572 local terms energy: -134.262020 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -414.540016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.540016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.789829 (E_RNA) where: Base-Base interactions energy: -268.655 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.711 local terms energy: -145.423563 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -299.073824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.073824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.136868 (E_RNA) where: Base-Base interactions energy: -199.822 where: short stacking energy: -94.529 Base-Backbone interact. energy: 0.059 local terms energy: -99.373968 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -624.442367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.475898 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -202.202 Base-Backbone interact. energy: 0.662 local terms energy: -187.853570 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -614.266565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.266565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.616035 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -196.503 Base-Backbone interact. energy: -0.644 local terms energy: -179.445417 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -618.778516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.778516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.937311 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -191.933 Base-Backbone interact. energy: -0.131 local terms energy: -181.696612 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -605.770522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.770522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.890979 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -188.114 Base-Backbone interact. energy: -0.308 local terms energy: -185.643855 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -556.270817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962693 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.058 local terms energy: -162.023294 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -582.950512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170191 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.569 local terms energy: -177.641873 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -472.653937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.653937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.719111 (E_RNA) where: Base-Base interactions energy: -331.040 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.445 local terms energy: -141.234322 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -419.657433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.657433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.065443 (E_RNA) where: Base-Base interactions energy: -272.368 where: short stacking energy: -120.473 Base-Backbone interact. energy: -1.947 local terms energy: -145.750397 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -464.319103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.319103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.428810 (E_RNA) where: Base-Base interactions energy: -314.587 where: short stacking energy: -145.891 Base-Backbone interact. energy: 0.763 local terms energy: -150.605092 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -338.717771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.717771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.967037 (E_RNA) where: Base-Base interactions energy: -210.998 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.279 local terms energy: -127.690519 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -641.925155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.925155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.925155 (E_RNA) where: Base-Base interactions energy: -456.801 where: short stacking energy: -196.391 Base-Backbone interact. energy: -1.011 local terms energy: -184.113198 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -614.595498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.595498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622496 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -193.885 Base-Backbone interact. energy: -0.589 local terms energy: -194.188158 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -612.423470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.423470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896711 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -196.598 Base-Backbone interact. energy: -0.085 local terms energy: -179.289106 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -604.464926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.464926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576561 (E_RNA) where: Base-Base interactions energy: -428.569 where: short stacking energy: -190.621 Base-Backbone interact. energy: -0.513 local terms energy: -175.494599 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -591.648121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010058 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -185.765 Base-Backbone interact. energy: -0.871 local terms energy: -168.232539 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -569.184048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.504112 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -185.626 Base-Backbone interact. energy: -0.053 local terms energy: -166.303282 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -405.402688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.402688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.497230 (E_RNA) where: Base-Base interactions energy: -292.191 where: short stacking energy: -124.089 Base-Backbone interact. energy: 0.890 local terms energy: -114.196042 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -473.042873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.042873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.336588 (E_RNA) where: Base-Base interactions energy: -318.340 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.752 local terms energy: -154.245100 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -406.732029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.732029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.830870 (E_RNA) where: Base-Base interactions energy: -279.830 where: short stacking energy: -119.316 Base-Backbone interact. energy: 1.112 local terms energy: -128.112983 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -332.235467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.235467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.399520 (E_RNA) where: Base-Base interactions energy: -210.975 where: short stacking energy: -98.266 Base-Backbone interact. energy: -0.531 local terms energy: -120.893371 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -636.955105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.955105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.004302 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -194.771 Base-Backbone interact. energy: -0.323 local terms energy: -195.332434 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -616.279941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.279941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.384713 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -197.510 Base-Backbone interact. energy: -0.758 local terms energy: -185.769559 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -612.219810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.219810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.423859 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -191.587 Base-Backbone interact. energy: -0.196 local terms energy: -192.338447 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -600.981635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128677 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -190.108 Base-Backbone interact. energy: -0.496 local terms energy: -167.596307 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -594.326105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449786 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -195.559 Base-Backbone interact. energy: 2.373 local terms energy: -172.689027 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -540.511088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541798 (E_RNA) where: Base-Base interactions energy: -384.113 where: short stacking energy: -172.020 Base-Backbone interact. energy: -1.285 local terms energy: -155.143965 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -415.415554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.415554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.464059 (E_RNA) where: Base-Base interactions energy: -279.968 where: short stacking energy: -128.005 Base-Backbone interact. energy: 0.022 local terms energy: -135.518608 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -453.678214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.678214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.835393 (E_RNA) where: Base-Base interactions energy: -318.402 where: short stacking energy: -139.716 Base-Backbone interact. energy: 0.451 local terms energy: -135.884113 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -405.083314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.083314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.344889 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.908 local terms energy: -146.458709 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -320.303174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.303174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.430343 (E_RNA) where: Base-Base interactions energy: -198.594 where: short stacking energy: -92.034 Base-Backbone interact. energy: -0.740 local terms energy: -121.096662 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -621.516747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.516747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.840298 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -200.046 Base-Backbone interact. energy: -0.417 local terms energy: -183.813820 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -624.550652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.550652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.563032 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -180.888 Base-Backbone interact. energy: -0.298 local terms energy: -188.441252 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -612.518814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.518814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.568857 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -194.480 Base-Backbone interact. energy: -1.211 local terms energy: -181.681488 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -580.042970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110237 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -183.581 Base-Backbone interact. energy: -0.809 local terms energy: -164.798002 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -594.339169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448277 (E_RNA) where: Base-Base interactions energy: -423.788 where: short stacking energy: -186.417 Base-Backbone interact. energy: -0.153 local terms energy: -170.507301 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -544.073743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097696 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.094 local terms energy: -173.922404 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -449.520063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.520063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.722413 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -148.709 Base-Backbone interact. energy: -1.457 local terms energy: -147.680122 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -402.461179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.461179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.744209 (E_RNA) where: Base-Base interactions energy: -267.264 where: short stacking energy: -118.268 Base-Backbone interact. energy: -1.448 local terms energy: -134.032861 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -346.064615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.064615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.246588 (E_RNA) where: Base-Base interactions energy: -212.785 where: short stacking energy: -122.855 Base-Backbone interact. energy: -0.420 local terms energy: -133.041645 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -312.768557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.768557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.981505 (E_RNA) where: Base-Base interactions energy: -185.875 where: short stacking energy: -93.032 Base-Backbone interact. energy: 3.320 local terms energy: -130.426385 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -632.462186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.462186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.540523 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -197.853 Base-Backbone interact. energy: -0.701 local terms energy: -190.099405 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -628.672694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.672694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.684989 (E_RNA) where: Base-Base interactions energy: -449.002 where: short stacking energy: -194.377 Base-Backbone interact. energy: -0.030 local terms energy: -179.653224 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -603.752584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815151 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -188.553 Base-Backbone interact. energy: -0.640 local terms energy: -178.292680 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -599.796046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873079 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -180.945 Base-Backbone interact. energy: -0.016 local terms energy: -179.067212 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -587.750999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845698 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -181.562 Base-Backbone interact. energy: -0.117 local terms energy: -173.446575 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -536.500557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570545 (E_RNA) where: Base-Base interactions energy: -384.620 where: short stacking energy: -153.029 Base-Backbone interact. energy: -1.463 local terms energy: -150.487753 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -496.344612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.344612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373799 (E_RNA) where: Base-Base interactions energy: -339.248 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.157 local terms energy: -156.969088 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -375.764736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.764736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.766553 (E_RNA) where: Base-Base interactions energy: -246.032 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.310 local terms energy: -129.423898 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -350.825795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.825795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.874074 (E_RNA) where: Base-Base interactions energy: -219.316 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.853 local terms energy: -130.705057 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -305.810705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.810705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407097 (E_RNA) where: Base-Base interactions energy: -199.167 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.697 local terms energy: -106.543505 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -649.838407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.838407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.923056 (E_RNA) where: Base-Base interactions energy: -450.958 where: short stacking energy: -205.419 Base-Backbone interact. energy: -0.023 local terms energy: -198.942053 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -624.342025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.342025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.437293 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -191.950 Base-Backbone interact. energy: -0.447 local terms energy: -183.592182 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -612.510385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.510385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.723733 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -188.967 Base-Backbone interact. energy: -0.768 local terms energy: -181.707918 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -606.857705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.045605 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -189.676 Base-Backbone interact. energy: 0.427 local terms energy: -179.711997 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -571.967700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.967700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029918 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -179.322 Base-Backbone interact. energy: -0.004 local terms energy: -166.367662 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -519.263940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.413576 (E_RNA) where: Base-Base interactions energy: -357.495 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.151 local terms energy: -161.767553 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -489.213288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.213288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.395557 (E_RNA) where: Base-Base interactions energy: -342.677 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.567 local terms energy: -146.150967 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -407.990053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.990053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.110540 (E_RNA) where: Base-Base interactions energy: -282.368 where: short stacking energy: -112.950 Base-Backbone interact. energy: 3.165 local terms energy: -128.907685 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -352.462270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.462270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.687580 (E_RNA) where: Base-Base interactions energy: -220.090 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.289 local terms energy: -132.308425 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -298.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.181498 (E_RNA) where: Base-Base interactions energy: -185.906 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.580 local terms energy: -111.695773 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -642.414771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.414771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.458106 (E_RNA) where: Base-Base interactions energy: -455.194 where: short stacking energy: -204.517 Base-Backbone interact. energy: -0.277 local terms energy: -186.987655 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -629.606900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.606900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.667890 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -196.106 Base-Backbone interact. energy: -1.316 local terms energy: -187.111756 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -612.191056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.191056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294488 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -197.092 Base-Backbone interact. energy: -1.063 local terms energy: -181.987157 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -613.347046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.347046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376496 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -187.453 Base-Backbone interact. energy: -0.269 local terms energy: -197.245332 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -585.920617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.920617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083309 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -190.332 Base-Backbone interact. energy: 1.444 local terms energy: -170.637687 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -520.880121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.880121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.065295 (E_RNA) where: Base-Base interactions energy: -351.604 where: short stacking energy: -153.846 Base-Backbone interact. energy: 0.283 local terms energy: -169.744244 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -476.270050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.270050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.919919 (E_RNA) where: Base-Base interactions energy: -327.556 where: short stacking energy: -147.163 Base-Backbone interact. energy: -1.533 local terms energy: -147.831160 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -423.499698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.499698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.499698 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.201 local terms energy: -150.485240 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -346.558910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.558910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.765993 (E_RNA) where: Base-Base interactions energy: -212.532 where: short stacking energy: -103.021 Base-Backbone interact. energy: -0.797 local terms energy: -133.437112 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -302.437141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.437141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.951032 (E_RNA) where: Base-Base interactions energy: -186.715 where: short stacking energy: -95.361 Base-Backbone interact. energy: -0.508 local terms energy: -115.728028 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -635.218852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.218852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.233338 (E_RNA) where: Base-Base interactions energy: -453.694 where: short stacking energy: -194.720 Base-Backbone interact. energy: -0.842 local terms energy: -180.697429 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -620.992314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.992314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.203241 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.032 local terms energy: -185.036968 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -615.763402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.763402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.843224 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -195.402 Base-Backbone interact. energy: -0.293 local terms energy: -186.902693 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -612.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521549 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -195.465 Base-Backbone interact. energy: -0.136 local terms energy: -180.684367 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -555.097464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466088 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.274 local terms energy: -164.245846 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -571.343511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383531 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -186.298 Base-Backbone interact. energy: -0.010 local terms energy: -155.836267 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -488.286574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.368065 (E_RNA) where: Base-Base interactions energy: -336.363 where: short stacking energy: -147.809 Base-Backbone interact. energy: -1.630 local terms energy: -150.375681 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -437.586231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.586231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.603974 (E_RNA) where: Base-Base interactions energy: -306.971 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.051 local terms energy: -130.582323 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -378.838675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.838675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.126453 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.092 local terms energy: -132.975870 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -328.344027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.344027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.538894 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -96.360 Base-Backbone interact. energy: 5.451 local terms energy: -116.407885 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -627.069447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.069447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.163642 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -199.115 Base-Backbone interact. energy: -0.123 local terms energy: -191.404983 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -630.121291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.121291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.272279 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -201.776 Base-Backbone interact. energy: -0.016 local terms energy: -188.043254 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -612.162479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.162479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216471 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.765 local terms energy: -193.064405 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -597.116397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169927 (E_RNA) where: Base-Base interactions energy: -415.356 where: short stacking energy: -177.897 Base-Backbone interact. energy: -0.065 local terms energy: -181.748696 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -572.081545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.081545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308780 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -191.110 Base-Backbone interact. energy: -0.430 local terms energy: -164.808969 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -586.472077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.472077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.553734 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -184.083 Base-Backbone interact. energy: -0.098 local terms energy: -167.341293 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -495.547724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.547724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.731846 (E_RNA) where: Base-Base interactions energy: -344.485 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.118 local terms energy: -151.128508 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -411.932000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.932000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.238956 (E_RNA) where: Base-Base interactions energy: -260.872 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.934 local terms energy: -150.432780 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -386.201186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.201186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.272669 (E_RNA) where: Base-Base interactions energy: -252.056 where: short stacking energy: -125.562 Base-Backbone interact. energy: -1.501 local terms energy: -132.715540 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -297.460907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.460907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.819190 (E_RNA) where: Base-Base interactions energy: -186.917 where: short stacking energy: -91.572 Base-Backbone interact. energy: 0.507 local terms energy: -111.408908 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -627.268357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.268357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.312498 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -193.458 Base-Backbone interact. energy: -0.777 local terms energy: -191.086337 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -616.451449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.451449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.683736 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -190.517 Base-Backbone interact. energy: -0.668 local terms energy: -179.662001 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -605.485154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.485154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505262 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -191.829 Base-Backbone interact. energy: -0.250 local terms energy: -168.172273 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -592.177510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450507 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -180.033 Base-Backbone interact. energy: -0.059 local terms energy: -180.749647 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -598.055014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.349164 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -188.954 Base-Backbone interact. energy: -0.395 local terms energy: -174.830075 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -534.238258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.238258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.433544 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.246 local terms energy: -163.554494 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -477.967399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.967399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.059663 (E_RNA) where: Base-Base interactions energy: -317.519 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.803 local terms energy: -159.736769 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -409.319497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.319497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.548206 (E_RNA) where: Base-Base interactions energy: -272.502 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.482 local terms energy: -136.564648 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -345.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.617110 (E_RNA) where: Base-Base interactions energy: -241.188 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.506 local terms energy: -103.922952 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -312.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.034946 (E_RNA) where: Base-Base interactions energy: -208.972 where: short stacking energy: -98.628 Base-Backbone interact. energy: -0.282 local terms energy: -103.780631 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -630.811274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.811274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.891501 (E_RNA) where: Base-Base interactions energy: -450.208 where: short stacking energy: -193.564 Base-Backbone interact. energy: -0.652 local terms energy: -180.032126 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -620.436936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.436936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.540025 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -198.775 Base-Backbone interact. energy: -0.733 local terms energy: -183.278882 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -604.799727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923338 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -196.458 Base-Backbone interact. energy: -0.741 local terms energy: -181.647164 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -614.258449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.258449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.502300 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -203.309 Base-Backbone interact. energy: -0.018 local terms energy: -167.864523 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -587.876500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876500 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -180.133 Base-Backbone interact. energy: -0.038 local terms energy: -175.367001 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -481.001792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.426883 (E_RNA) where: Base-Base interactions energy: -327.033 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.677 local terms energy: -153.716489 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -525.150598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.150598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565161 (E_RNA) where: Base-Base interactions energy: -366.124 where: short stacking energy: -176.088 Base-Backbone interact. energy: -1.565 local terms energy: -157.876405 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -420.736719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.736719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.204206 (E_RNA) where: Base-Base interactions energy: -281.100 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.337 local terms energy: -139.767354 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -314.519401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.519401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.835026 (E_RNA) where: Base-Base interactions energy: -196.678 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.404 local terms energy: -117.752539 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -347.020413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.020413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.127688 (E_RNA) where: Base-Base interactions energy: -220.684 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.157 local terms energy: -126.286156 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -632.319309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.319309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.344407 (E_RNA) where: Base-Base interactions energy: -453.501 where: short stacking energy: -207.883 Base-Backbone interact. energy: -0.003 local terms energy: -178.840898 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -622.638930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.638930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.772482 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -196.183 Base-Backbone interact. energy: 1.782 local terms energy: -190.161750 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -609.843852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.843852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.867973 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -193.854 Base-Backbone interact. energy: -1.593 local terms energy: -175.538731 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -607.024728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091556 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -185.122 Base-Backbone interact. energy: -0.457 local terms energy: -186.761511 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -596.386386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539212 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -188.581 Base-Backbone interact. energy: -0.734 local terms energy: -180.570442 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -518.892294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.000315 (E_RNA) where: Base-Base interactions energy: -355.698 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.583 local terms energy: -162.719185 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -537.994885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.994885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.072541 (E_RNA) where: Base-Base interactions energy: -370.767 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.451 local terms energy: -166.854396 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -431.532294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.532294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.846892 (E_RNA) where: Base-Base interactions energy: -294.510 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.499 local terms energy: -136.838279 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -347.410357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.410357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.774948 (E_RNA) where: Base-Base interactions energy: -211.139 where: short stacking energy: -99.522 Base-Backbone interact. energy: -0.922 local terms energy: -135.713562 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -311.674217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.674217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.805468 (E_RNA) where: Base-Base interactions energy: -205.461 where: short stacking energy: -98.939 Base-Backbone interact. energy: 0.580 local terms energy: -106.924148 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -635.790788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.790788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.807073 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -194.340 Base-Backbone interact. energy: -1.196 local terms energy: -187.022288 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -612.762079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.762079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.215960 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -182.887 Base-Backbone interact. energy: -0.510 local terms energy: -188.146658 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -614.626377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.626377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.702663 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -191.472 Base-Backbone interact. energy: -0.587 local terms energy: -180.338626 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -600.317415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.317415 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -187.279 Base-Backbone interact. energy: -0.487 local terms energy: -170.234390 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -586.761726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856396 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -185.921 Base-Backbone interact. energy: -0.011 local terms energy: -175.218353 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -532.355868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.355868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.495838 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.608 local terms energy: -158.416300 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -520.343132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417811 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -155.939 Base-Backbone interact. energy: -1.461 local terms energy: -153.952505 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -405.554088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.554088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.615005 (E_RNA) where: Base-Base interactions energy: -285.438 where: short stacking energy: -115.289 Base-Backbone interact. energy: -0.114 local terms energy: -120.063367 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -349.703321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.703321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.094527 (E_RNA) where: Base-Base interactions energy: -212.230 where: short stacking energy: -103.528 Base-Backbone interact. energy: -0.249 local terms energy: -137.615650 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -302.262915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.262915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380565 (E_RNA) where: Base-Base interactions energy: -204.448 where: short stacking energy: -105.736 Base-Backbone interact. energy: -0.975 local terms energy: -96.957506 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: 2.128 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -628.013415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.013415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.231779 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -187.655 Base-Backbone interact. energy: -0.005 local terms energy: -193.213156 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -628.088255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.088255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.216200 (E_RNA) where: Base-Base interactions energy: -444.236 where: short stacking energy: -189.172 Base-Backbone interact. energy: 0.533 local terms energy: -184.512828 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -622.489072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.489072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.583940 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -191.669 Base-Backbone interact. energy: -0.681 local terms energy: -176.256781 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -599.308877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.308877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572661 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -186.273 Base-Backbone interact. energy: -0.008 local terms energy: -175.483457 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -590.341002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.477399 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -184.416 Base-Backbone interact. energy: -0.015 local terms energy: -178.889929 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -500.152343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.152343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.173851 (E_RNA) where: Base-Base interactions energy: -345.033 where: short stacking energy: -151.722 Base-Backbone interact. energy: -2.071 local terms energy: -153.070035 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -528.553308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.553308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.097583 (E_RNA) where: Base-Base interactions energy: -366.406 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.705 local terms energy: -161.986137 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -445.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.652040 (E_RNA) where: Base-Base interactions energy: -287.430 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.224 local terms energy: -157.998124 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -347.023977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.023977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.145322 (E_RNA) where: Base-Base interactions energy: -223.359 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.184 local terms energy: -123.601861 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -367.956042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.956042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.217010 (E_RNA) where: Base-Base interactions energy: -242.271 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.639 local terms energy: -125.307605 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -638.869602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.869602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.956196 (E_RNA) where: Base-Base interactions energy: -452.587 where: short stacking energy: -198.512 Base-Backbone interact. energy: -1.249 local terms energy: -185.120001 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -612.879328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.879328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.962908 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -188.983 Base-Backbone interact. energy: -0.512 local terms energy: -177.113140 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -618.538214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.538214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.579817 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -191.619 Base-Backbone interact. energy: -0.288 local terms energy: -191.382320 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -599.130693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.130693 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.803 local terms energy: -185.517418 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -601.357161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.357161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421462 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -192.043 Base-Backbone interact. energy: -0.116 local terms energy: -175.193200 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -505.390012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.390012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761699 (E_RNA) where: Base-Base interactions energy: -343.746 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.302 local terms energy: -161.713558 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -533.157209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.161493 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -180.309 Base-Backbone interact. energy: -1.127 local terms energy: -153.752456 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -472.463986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809555 (E_RNA) where: Base-Base interactions energy: -323.439 where: short stacking energy: -157.188 Base-Backbone interact. energy: 2.257 local terms energy: -151.627428 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -350.248545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.248545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.382573 (E_RNA) where: Base-Base interactions energy: -219.440 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.241 local terms energy: -130.702021 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -325.848031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.848031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.925903 (E_RNA) where: Base-Base interactions energy: -205.105 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.299 local terms energy: -120.521939 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -628.927197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.927197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.944041 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -183.424 Base-Backbone interact. energy: -0.018 local terms energy: -189.541400 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -619.470322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.470322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.570144 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -184.812 Base-Backbone interact. energy: -0.295 local terms energy: -182.456929 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -622.878784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.878784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.892150 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -194.983 Base-Backbone interact. energy: -0.871 local terms energy: -184.756429 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -598.363584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.363584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375682 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -179.309 Base-Backbone interact. energy: 0.140 local terms energy: -172.097476 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -593.226486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.226486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.369350 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -186.327 Base-Backbone interact. energy: -0.419 local terms energy: -179.203087 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -499.938723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.151173 (E_RNA) where: Base-Base interactions energy: -345.252 where: short stacking energy: -152.818 Base-Backbone interact. energy: 0.200 local terms energy: -155.099280 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -529.572073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.572073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.771322 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.444 local terms energy: -154.922631 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -446.291757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.291757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.346468 (E_RNA) where: Base-Base interactions energy: -298.885 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.146 local terms energy: -147.316307 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -367.397381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.397381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.761673 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -119.099 Base-Backbone interact. energy: 0.504 local terms energy: -119.472592 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -309.420965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.420965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.525162 (E_RNA) where: Base-Base interactions energy: -197.376 where: short stacking energy: -110.245 Base-Backbone interact. energy: -1.433 local terms energy: -110.715656 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -631.423449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.423449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.478411 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -189.970 Base-Backbone interact. energy: -0.952 local terms energy: -193.119262 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -615.533078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.533078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.699013 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -189.150 Base-Backbone interact. energy: -0.873 local terms energy: -181.994870 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -613.207990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.207990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.443988 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -197.499 Base-Backbone interact. energy: -0.323 local terms energy: -172.688174 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -607.882435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951034 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -189.872 Base-Backbone interact. energy: -0.005 local terms energy: -175.727736 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -590.118078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228777 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -185.832 Base-Backbone interact. energy: -0.031 local terms energy: -179.167406 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -541.928612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413664 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.733 local terms energy: -168.078381 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -472.678810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.678810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.846666 (E_RNA) where: Base-Base interactions energy: -334.924 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.003 local terms energy: -137.919228 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -441.351571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.351571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.538859 (E_RNA) where: Base-Base interactions energy: -297.415 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.791 local terms energy: -143.332507 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -350.502777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.502777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.719270 (E_RNA) where: Base-Base interactions energy: -216.082 where: short stacking energy: -104.990 Base-Backbone interact. energy: -0.122 local terms energy: -134.514960 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -292.809383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.809383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.911804 (E_RNA) where: Base-Base interactions energy: -192.544 where: short stacking energy: -100.315 Base-Backbone interact. energy: 3.295 local terms energy: -103.663513 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -630.356057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.356057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.512863 (E_RNA) where: Base-Base interactions energy: -446.435 where: short stacking energy: -194.006 Base-Backbone interact. energy: -0.505 local terms energy: -183.572719 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -616.777861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.777861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.790608 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -184.382 Base-Backbone interact. energy: -0.883 local terms energy: -175.212709 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -616.901008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.901008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.975784 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -199.663 Base-Backbone interact. energy: -1.486 local terms energy: -179.637996 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -612.689782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.689782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009051 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -190.241 Base-Backbone interact. energy: -0.436 local terms energy: -184.840981 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -595.612621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673653 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -185.964 Base-Backbone interact. energy: -0.519 local terms energy: -182.981919 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -554.418733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.418733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.699370 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.265 local terms energy: -168.414336 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -444.757312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.757312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.280230 (E_RNA) where: Base-Base interactions energy: -302.260 where: short stacking energy: -133.683 Base-Backbone interact. energy: 0.620 local terms energy: -143.640410 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.523 (S_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: 334 Temperature: 1.250000 Total energy: -464.693607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.868596 (E_RNA) where: Base-Base interactions energy: -306.558 where: short stacking energy: -137.246 Base-Backbone interact. energy: -0.643 local terms energy: -157.667704 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -328.578200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.578200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.660146 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -100.708 Base-Backbone interact. energy: -2.988 local terms energy: -122.009219 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -308.630377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.630377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.941142 (E_RNA) where: Base-Base interactions energy: -188.190 where: short stacking energy: -97.151 Base-Backbone interact. energy: 1.682 local terms energy: -122.433202 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -633.305970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.305970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.450136 (E_RNA) where: Base-Base interactions energy: -450.090 where: short stacking energy: -200.479 Base-Backbone interact. energy: -0.715 local terms energy: -182.644971 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -609.409889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.409889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.562712 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -188.443 Base-Backbone interact. energy: -0.007 local terms energy: -180.533661 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -609.959061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.022198 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -192.562 Base-Backbone interact. energy: -0.038 local terms energy: -179.043498 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -606.920939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.920939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.089665 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -189.156 Base-Backbone interact. energy: -0.633 local terms energy: -180.326386 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -583.525648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538347 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.178 local terms energy: -166.750283 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -560.410066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.623289 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -188.020 Base-Backbone interact. energy: -1.238 local terms energy: -163.276670 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -451.967496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.967496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.214728 (E_RNA) where: Base-Base interactions energy: -300.108 where: short stacking energy: -134.747 Base-Backbone interact. energy: -0.042 local terms energy: -152.064608 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -449.543727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.543727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.742893 (E_RNA) where: Base-Base interactions energy: -307.816 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.142 local terms energy: -141.785363 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -345.923197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.480460 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -111.964 Base-Backbone interact. energy: -1.114 local terms energy: -128.075966 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -306.041794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.041794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.050882 (E_RNA) where: Base-Base interactions energy: -185.319 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.447 local terms energy: -120.284138 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -634.705830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.705830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.963681 (E_RNA) where: Base-Base interactions energy: -452.290 where: short stacking energy: -196.400 Base-Backbone interact. energy: -0.547 local terms energy: -182.126234 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -628.626283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.626283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.738820 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -194.207 Base-Backbone interact. energy: -0.585 local terms energy: -190.924678 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -604.733841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954525 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -185.627 Base-Backbone interact. energy: -0.069 local terms energy: -183.431265 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -600.934274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181666 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.852 local terms energy: -169.707551 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -575.480845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483134 (E_RNA) where: Base-Base interactions energy: -385.140 where: short stacking energy: -187.018 Base-Backbone interact. energy: -0.284 local terms energy: -190.059485 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -581.677039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838276 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.372 local terms energy: -174.469276 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -437.435701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.435701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.987354 (E_RNA) where: Base-Base interactions energy: -307.915 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.306 local terms energy: -129.765651 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -419.972678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.972678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.265182 (E_RNA) where: Base-Base interactions energy: -277.122 where: short stacking energy: -115.331 Base-Backbone interact. energy: 0.501 local terms energy: -143.644496 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -361.204600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.204600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.361766 (E_RNA) where: Base-Base interactions energy: -222.904 where: short stacking energy: -105.614 Base-Backbone interact. energy: -1.030 local terms energy: -137.427269 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -310.898428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.898428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.349212 (E_RNA) where: Base-Base interactions energy: -189.320 where: short stacking energy: -94.398 Base-Backbone interact. energy: -0.575 local terms energy: -121.454142 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -639.553393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.583768 (E_RNA) where: Base-Base interactions energy: -443.764 where: short stacking energy: -202.940 Base-Backbone interact. energy: -0.304 local terms energy: -195.515264 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -617.803944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.803944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.987263 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -195.609 Base-Backbone interact. energy: -0.290 local terms energy: -186.485575 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -607.957015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.973331 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -192.195 Base-Backbone interact. energy: 0.220 local terms energy: -185.673347 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -605.322708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.322708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466415 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -186.788 Base-Backbone interact. energy: -0.408 local terms energy: -181.067092 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -573.922607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954861 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.587 local terms energy: -183.573340 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -578.085825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342247 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -179.330 Base-Backbone interact. energy: 0.101 local terms energy: -164.062222 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -469.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.221038 (E_RNA) where: Base-Base interactions energy: -317.671 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.749 local terms energy: -151.800991 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -439.253511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.253511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.534179 (E_RNA) where: Base-Base interactions energy: -297.825 where: short stacking energy: -136.686 Base-Backbone interact. energy: -1.715 local terms energy: -139.993669 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -325.360705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.360705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.383599 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -104.321 Base-Backbone interact. energy: -1.181 local terms energy: -105.956519 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -309.435809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.435809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.780039 (E_RNA) where: Base-Base interactions energy: -193.657 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.198 local terms energy: -115.924514 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -640.035230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.035230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.149106 (E_RNA) where: Base-Base interactions energy: -456.418 where: short stacking energy: -189.131 Base-Backbone interact. energy: 1.196 local terms energy: -184.926988 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -616.821910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.821910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.834542 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -192.762 Base-Backbone interact. energy: 1.145 local terms energy: -177.104866 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -607.950459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.950459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.267169 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -195.937 Base-Backbone interact. energy: -0.292 local terms energy: -170.111899 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -609.113459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180971 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -186.220 Base-Backbone interact. energy: -0.516 local terms energy: -177.490606 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -606.199462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.199462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216981 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -188.421 Base-Backbone interact. energy: 0.106 local terms energy: -174.755694 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -541.178745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.178745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.322767 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.595 local terms energy: -154.420917 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -460.422813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.422813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.442991 (E_RNA) where: Base-Base interactions energy: -316.389 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.465 local terms energy: -143.589130 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -452.167947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.167947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.437119 (E_RNA) where: Base-Base interactions energy: -321.506 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.427 local terms energy: -130.504460 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -338.240314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.240314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.707593 (E_RNA) where: Base-Base interactions energy: -216.118 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.767 local terms energy: -121.822878 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -290.107635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.107635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.252619 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -88.007 Base-Backbone interact. energy: -0.307 local terms energy: -99.356460 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -632.936354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.936354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.950106 (E_RNA) where: Base-Base interactions energy: -451.577 where: short stacking energy: -196.721 Base-Backbone interact. energy: -0.917 local terms energy: -180.456319 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -617.774286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.774286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.948463 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -183.926 Base-Backbone interact. energy: -1.374 local terms energy: -195.619705 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -611.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011687 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -185.138 Base-Backbone interact. energy: -0.179 local terms energy: -182.536733 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -598.652946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.874481 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -186.764 Base-Backbone interact. energy: -0.311 local terms energy: -175.339020 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -586.944508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036896 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -177.723 Base-Backbone interact. energy: -0.172 local terms energy: -177.202670 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.433893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.631662 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -175.607 Base-Backbone interact. energy: -0.413 local terms energy: -176.361492 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -463.353378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.353378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.600670 (E_RNA) where: Base-Base interactions energy: -313.497 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.581 local terms energy: -149.522680 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -451.172621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.172621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.311589 (E_RNA) where: Base-Base interactions energy: -305.216 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.040 local terms energy: -146.055092 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -358.410536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.410536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.574197 (E_RNA) where: Base-Base interactions energy: -228.854 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.012 local terms energy: -129.708176 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -318.571086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.571086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.807912 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.289 local terms energy: -127.902208 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -627.993921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.993921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.085307 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -193.667 Base-Backbone interact. energy: -0.509 local terms energy: -183.283543 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -619.121126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.121126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.227955 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -193.258 Base-Backbone interact. energy: 0.687 local terms energy: -182.568411 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -606.844851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.844851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122757 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -192.872 Base-Backbone interact. energy: -0.991 local terms energy: -179.172021 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -593.988108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164858 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -183.718 Base-Backbone interact. energy: -0.249 local terms energy: -175.743480 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -581.783967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.783967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883700 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -176.670 Base-Backbone interact. energy: -0.662 local terms energy: -172.686773 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -557.079243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242986 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -172.691 Base-Backbone interact. energy: -1.038 local terms energy: -171.496916 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -450.237233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.237233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.431562 (E_RNA) where: Base-Base interactions energy: -300.745 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.151 local terms energy: -149.534996 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -442.517225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.517225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.795448 (E_RNA) where: Base-Base interactions energy: -294.461 where: short stacking energy: -123.201 Base-Backbone interact. energy: -1.134 local terms energy: -147.200790 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -319.413090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.413090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.010557 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.042 local terms energy: -110.982182 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -315.196882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.196882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.290080 (E_RNA) where: Base-Base interactions energy: -194.238 where: short stacking energy: -104.246 Base-Backbone interact. energy: -0.601 local terms energy: -120.451298 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -633.470432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.470432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.504579 (E_RNA) where: Base-Base interactions energy: -448.972 where: short stacking energy: -197.255 Base-Backbone interact. energy: -0.946 local terms energy: -183.586650 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -618.313636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.313636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.457467 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -199.501 Base-Backbone interact. energy: -0.005 local terms energy: -183.212833 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -611.369926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.369926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608154 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -189.790 Base-Backbone interact. energy: -0.171 local terms energy: -190.329972 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -592.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215357 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -188.680 Base-Backbone interact. energy: -1.498 local terms energy: -170.775157 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -569.724214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773080 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -170.691 Base-Backbone interact. energy: -1.974 local terms energy: -160.354637 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -555.536133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.536133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597017 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.203 local terms energy: -175.590794 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -446.120994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.120994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.382975 (E_RNA) where: Base-Base interactions energy: -300.745 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.347 local terms energy: -145.291615 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -443.130664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.130664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.227480 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.317 local terms energy: -134.257152 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -344.532105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.532105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.670594 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -99.806 Base-Backbone interact. energy: -0.504 local terms energy: -120.858266 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -306.044860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.044860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.608386 (E_RNA) where: Base-Base interactions energy: -205.916 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.340 local terms energy: -100.352007 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.564 (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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -632.059997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.059997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.176166 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -198.578 Base-Backbone interact. energy: -0.679 local terms energy: -188.686658 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -614.318350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.434093 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -190.132 Base-Backbone interact. energy: -0.036 local terms energy: -182.586456 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -610.094523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.094523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.129480 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -189.645 Base-Backbone interact. energy: -1.372 local terms energy: -182.021714 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -617.713817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.713817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.824144 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -187.969 Base-Backbone interact. energy: 0.132 local terms energy: -181.177268 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -550.498219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363299 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.003 local terms energy: -172.717198 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -589.362892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399666 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -188.049 Base-Backbone interact. energy: 1.147 local terms energy: -174.536325 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -455.445842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.445842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.641195 (E_RNA) where: Base-Base interactions energy: -305.449 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.043 local terms energy: -150.148817 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -413.173856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.173856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.441746 (E_RNA) where: Base-Base interactions energy: -274.249 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.509 local terms energy: -138.684447 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -347.535582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.535582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.972728 (E_RNA) where: Base-Base interactions energy: -216.616 where: short stacking energy: -100.197 Base-Backbone interact. energy: -0.426 local terms energy: -135.931102 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -348.938365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.938365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.245401 (E_RNA) where: Base-Base interactions energy: -219.675 where: short stacking energy: -98.527 Base-Backbone interact. energy: -0.664 local terms energy: -128.906151 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -629.360391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.360391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.697439 (E_RNA) where: Base-Base interactions energy: -445.487 where: short stacking energy: -195.353 Base-Backbone interact. energy: 1.197 local terms energy: -185.408265 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -625.084447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.084447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.169377 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -190.408 Base-Backbone interact. energy: -1.519 local terms energy: -175.555567 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -606.364893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.364893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.377085 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -187.674 Base-Backbone interact. energy: -1.830 local terms energy: -172.443828 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -608.579371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.579371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619053 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -186.263 Base-Backbone interact. energy: -1.865 local terms energy: -170.015089 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -554.373969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627560 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -179.912 Base-Backbone interact. energy: -0.007 local terms energy: -159.506978 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -579.114285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173416 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -180.161 Base-Backbone interact. energy: 0.829 local terms energy: -163.667081 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -466.405535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.405535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.677323 (E_RNA) where: Base-Base interactions energy: -328.033 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.828 local terms energy: -137.815824 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -456.302708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.302708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.553057 (E_RNA) where: Base-Base interactions energy: -315.628 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.269 local terms energy: -140.655891 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -333.519846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.519846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.519846 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -98.941 Base-Backbone interact. energy: 0.141 local terms energy: -123.980965 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -317.838665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.838665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.034555 (E_RNA) where: Base-Base interactions energy: -200.838 where: short stacking energy: -88.940 Base-Backbone interact. energy: 2.921 local terms energy: -120.117980 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -627.070147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.070147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.131211 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -199.787 Base-Backbone interact. energy: -0.286 local terms energy: -187.529902 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -622.731216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.731216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.877176 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -187.924 Base-Backbone interact. energy: -2.084 local terms energy: -191.740517 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.102987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.102987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.141211 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -187.824 Base-Backbone interact. energy: -1.000 local terms energy: -166.041289 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -605.544785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691736 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -187.805 Base-Backbone interact. energy: -0.575 local terms energy: -177.194423 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -580.767310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919043 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -187.040 Base-Backbone interact. energy: -0.389 local terms energy: -172.196915 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -513.495195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.561369 (E_RNA) where: Base-Base interactions energy: -348.171 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.237 local terms energy: -165.152772 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -472.928181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.928181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.257587 (E_RNA) where: Base-Base interactions energy: -328.238 where: short stacking energy: -164.396 Base-Backbone interact. energy: 0.430 local terms energy: -145.449286 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -417.935648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.935648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.100104 (E_RNA) where: Base-Base interactions energy: -279.274 where: short stacking energy: -126.711 Base-Backbone interact. energy: -1.956 local terms energy: -136.869844 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -336.463909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.463909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.621228 (E_RNA) where: Base-Base interactions energy: -208.821 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.367 local terms energy: -127.433173 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -311.829953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.829953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.022986 (E_RNA) where: Base-Base interactions energy: -189.267 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.183 local terms energy: -122.573713 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -632.195427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.195427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.260582 (E_RNA) where: Base-Base interactions energy: -447.696 where: short stacking energy: -200.668 Base-Backbone interact. energy: -0.705 local terms energy: -183.859562 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -626.608829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.608829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.658716 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -192.213 Base-Backbone interact. energy: -0.932 local terms energy: -183.645675 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -601.891860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.972078 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -180.676 Base-Backbone interact. energy: -0.368 local terms energy: -171.638851 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -608.984345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.984345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038838 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -181.404 Base-Backbone interact. energy: -0.808 local terms energy: -178.419362 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -591.772951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923849 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -183.426 Base-Backbone interact. energy: -0.893 local terms energy: -176.446043 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -492.465752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.465752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931202 (E_RNA) where: Base-Base interactions energy: -338.084 where: short stacking energy: -164.969 Base-Backbone interact. energy: -1.114 local terms energy: -153.733095 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -511.942957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.942957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.396140 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.250 local terms energy: -152.650756 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -400.755632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.755632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.796193 (E_RNA) where: Base-Base interactions energy: -276.931 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.248 local terms energy: -123.617086 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -337.220137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.220137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.420543 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.136 local terms energy: -124.927179 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -316.527439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.527439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.563549 (E_RNA) where: Base-Base interactions energy: -201.947 where: short stacking energy: -99.000 Base-Backbone interact. energy: 0.038 local terms energy: -114.655300 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -637.089093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.089093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.166272 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -194.141 Base-Backbone interact. energy: -0.302 local terms energy: -189.067369 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -623.919079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.919079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.005367 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -195.642 Base-Backbone interact. energy: -0.587 local terms energy: -188.342665 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -607.486457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.496963 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -179.276 Base-Backbone interact. energy: -0.213 local terms energy: -181.807521 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -611.950023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.950023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.950023 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -193.485 Base-Backbone interact. energy: -0.656 local terms energy: -183.283784 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -602.193523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260184 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -178.380 Base-Backbone interact. energy: -0.573 local terms energy: -178.035337 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -502.950556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.950556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.034181 (E_RNA) where: Base-Base interactions energy: -354.245 where: short stacking energy: -167.586 Base-Backbone interact. energy: 3.034 local terms energy: -151.823831 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -472.325924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.325924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.501082 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.354 local terms energy: -153.893067 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -337.126497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.126497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.243890 (E_RNA) where: Base-Base interactions energy: -206.854 where: short stacking energy: -105.679 Base-Backbone interact. energy: -0.533 local terms energy: -129.855987 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -309.037672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.037672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.105462 (E_RNA) where: Base-Base interactions energy: -199.133 where: short stacking energy: -92.533 Base-Backbone interact. energy: -1.410 local terms energy: -108.561661 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -324.613354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.613354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402469 (E_RNA) where: Base-Base interactions energy: -188.219 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.129 local terms energy: -137.055087 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -628.987580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.987580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.090925 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -191.898 Base-Backbone interact. energy: -0.006 local terms energy: -186.459503 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -622.058692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.058692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.063845 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -182.011 Base-Backbone interact. energy: 0.136 local terms energy: -180.986265 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -610.832674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.832674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.014133 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -198.564 Base-Backbone interact. energy: 0.681 local terms energy: -175.021573 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -597.027102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.027102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129733 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -187.019 Base-Backbone interact. energy: -0.292 local terms energy: -168.468673 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -596.502908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679017 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -192.334 Base-Backbone interact. energy: -0.714 local terms energy: -178.110580 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -501.226944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.417435 (E_RNA) where: Base-Base interactions energy: -348.857 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.907 local terms energy: -151.652910 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -450.776820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.776820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.048843 (E_RNA) where: Base-Base interactions energy: -313.791 where: short stacking energy: -149.815 Base-Backbone interact. energy: 0.592 local terms energy: -137.850355 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -335.176387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.176387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330479 (E_RNA) where: Base-Base interactions energy: -210.920 where: short stacking energy: -94.922 Base-Backbone interact. energy: -0.259 local terms energy: -124.151538 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -317.923504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.923504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.063762 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -103.850 Base-Backbone interact. energy: -1.057 local terms energy: -116.171402 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -305.835019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.835019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.978567 (E_RNA) where: Base-Base interactions energy: -203.106 where: short stacking energy: -92.540 Base-Backbone interact. energy: -0.294 local terms energy: -102.578452 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -634.337320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.337320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.365581 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -187.544 Base-Backbone interact. energy: -0.997 local terms energy: -190.652192 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -626.701910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.891347 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -187.795 Base-Backbone interact. energy: -0.111 local terms energy: -186.776577 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -621.593474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.593474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.703427 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -195.852 Base-Backbone interact. energy: -0.039 local terms energy: -185.322436 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -588.464745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661401 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -182.302 Base-Backbone interact. energy: -1.283 local terms energy: -172.776808 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -598.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.974655 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -187.060 Base-Backbone interact. energy: -1.000 local terms energy: -182.448861 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -485.674895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.674895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.997187 (E_RNA) where: Base-Base interactions energy: -330.664 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.759 local terms energy: -154.574088 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -485.515270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728831 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.450 local terms energy: -151.091133 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -345.350655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.350655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.360896 (E_RNA) where: Base-Base interactions energy: -221.185 where: short stacking energy: -107.991 Base-Backbone interact. energy: -2.028 local terms energy: -122.148615 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -340.969562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.969562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.204008 (E_RNA) where: Base-Base interactions energy: -225.802 where: short stacking energy: -102.227 Base-Backbone interact. energy: -1.216 local terms energy: -114.186163 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -312.914460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.914460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.317392 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -96.930 Base-Backbone interact. energy: 0.125 local terms energy: -131.145602 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -636.892646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.892646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.083997 (E_RNA) where: Base-Base interactions energy: -448.492 where: short stacking energy: -204.606 Base-Backbone interact. energy: -0.665 local terms energy: -187.927264 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -629.001831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.001831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.041224 (E_RNA) where: Base-Base interactions energy: -445.039 where: short stacking energy: -190.264 Base-Backbone interact. energy: 3.204 local terms energy: -187.206725 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -607.103617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.252225 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -187.952 Base-Backbone interact. energy: -0.314 local terms energy: -175.394693 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -598.122833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397045 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -187.996 Base-Backbone interact. energy: -0.014 local terms energy: -179.529285 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -569.066088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.066088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230333 (E_RNA) where: Base-Base interactions energy: -399.086 where: short stacking energy: -178.714 Base-Backbone interact. energy: -0.579 local terms energy: -169.565219 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -484.384395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.384395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.430061 (E_RNA) where: Base-Base interactions energy: -334.740 where: short stacking energy: -150.343 Base-Backbone interact. energy: -2.433 local terms energy: -147.257066 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -452.650190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.650190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.845822 (E_RNA) where: Base-Base interactions energy: -304.160 where: short stacking energy: -150.355 Base-Backbone interact. energy: 0.123 local terms energy: -148.808393 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -366.594403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.594403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.738651 (E_RNA) where: Base-Base interactions energy: -236.370 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.212 local terms energy: -130.156864 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -324.937293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.937293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.165886 (E_RNA) where: Base-Base interactions energy: -211.373 where: short stacking energy: -108.516 Base-Backbone interact. energy: -1.746 local terms energy: -112.047137 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -321.591509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.591509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.616444 (E_RNA) where: Base-Base interactions energy: -204.534 where: short stacking energy: -119.543 Base-Backbone interact. energy: 0.102 local terms energy: -117.185081 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -631.075426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.075426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.219869 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -192.974 Base-Backbone interact. energy: -0.580 local terms energy: -189.341634 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -627.906866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.906866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.937116 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -189.807 Base-Backbone interact. energy: -0.205 local terms energy: -194.609453 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -618.548897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.548897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.788588 (E_RNA) where: Base-Base interactions energy: -445.660 where: short stacking energy: -205.343 Base-Backbone interact. energy: -0.040 local terms energy: -173.089096 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -612.032748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.032748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.047385 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -190.421 Base-Backbone interact. energy: -0.047 local terms energy: -183.968930 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -582.405823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.405823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478693 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.240 local terms energy: -170.478212 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -484.289478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.667561 (E_RNA) where: Base-Base interactions energy: -333.555 where: short stacking energy: -150.863 Base-Backbone interact. energy: 1.562 local terms energy: -152.674486 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -479.246825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.246825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.326755 (E_RNA) where: Base-Base interactions energy: -319.737 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.768 local terms energy: -158.821814 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -368.729517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.729517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.058168 (E_RNA) where: Base-Base interactions energy: -225.715 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.014 local terms energy: -143.328828 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -308.549785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.108014 (E_RNA) where: Base-Base interactions energy: -186.433 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.031 local terms energy: -122.644090 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -322.707141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.707141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.750188 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -97.352 Base-Backbone interact. energy: 1.332 local terms energy: -113.905383 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -635.800474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.800474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.890351 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -201.453 Base-Backbone interact. energy: -0.266 local terms energy: -192.761872 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -623.304090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.304090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.519227 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -187.345 Base-Backbone interact. energy: -0.033 local terms energy: -184.194736 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -615.990146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.990146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.990433 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.002 local terms energy: -172.904761 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -609.947256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.947256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017684 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -193.014 Base-Backbone interact. energy: -0.123 local terms energy: -177.470287 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -600.112223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.112223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200762 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -189.708 Base-Backbone interact. energy: -0.060 local terms energy: -173.400307 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -468.137661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.137661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.254728 (E_RNA) where: Base-Base interactions energy: -321.005 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.911 local terms energy: -146.339308 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -497.988589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.988589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313441 (E_RNA) where: Base-Base interactions energy: -339.703 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.171 local terms energy: -158.439393 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -351.998653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.998653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116412 (E_RNA) where: Base-Base interactions energy: -224.937 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.700 local terms energy: -126.479376 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -297.843357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.843357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.866761 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -86.726 Base-Backbone interact. energy: 1.203 local terms energy: -122.256745 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -329.567783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.567783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.652940 (E_RNA) where: Base-Base interactions energy: -208.861 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.139 local terms energy: -120.652834 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -627.918756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.918756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.960163 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -187.783 Base-Backbone interact. energy: -1.384 local terms energy: -188.162519 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -624.929513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.929513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.209155 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -198.468 Base-Backbone interact. energy: -0.045 local terms energy: -185.567083 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -625.813071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.813071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.813071 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -192.428 Base-Backbone interact. energy: -0.059 local terms energy: -190.361176 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -606.059390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171072 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -191.724 Base-Backbone interact. energy: -0.799 local terms energy: -182.834442 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -588.542698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619583 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -183.063 Base-Backbone interact. energy: -0.400 local terms energy: -165.270871 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -449.614841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.614841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.766813 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.819 local terms energy: -143.280606 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -498.396613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.396613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.646912 (E_RNA) where: Base-Base interactions energy: -329.053 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.818 local terms energy: -168.776446 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -425.837011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.837011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.056731 (E_RNA) where: Base-Base interactions energy: -283.504 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.371 local terms energy: -142.181830 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -339.198906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.198906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.334839 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.494 local terms energy: -115.115358 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -294.143624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.143624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.374537 (E_RNA) where: Base-Base interactions energy: -189.011 where: short stacking energy: -90.541 Base-Backbone interact. energy: 0.211 local terms energy: -105.574016 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -632.899443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.899443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.992033 (E_RNA) where: Base-Base interactions energy: -447.977 where: short stacking energy: -196.785 Base-Backbone interact. energy: -0.188 local terms energy: -184.827334 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -630.399056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.399056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.637621 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -194.777 Base-Backbone interact. energy: -0.296 local terms energy: -190.547183 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -606.555893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.555893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.771468 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -186.632 Base-Backbone interact. energy: -0.829 local terms energy: -186.494429 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -612.019698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.019698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.019698 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -188.775 Base-Backbone interact. energy: -0.218 local terms energy: -182.587277 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -592.222910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.222910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448477 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -185.130 Base-Backbone interact. energy: 1.084 local terms energy: -169.141369 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -504.341504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.341504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.497845 (E_RNA) where: Base-Base interactions energy: -340.779 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.465 local terms energy: -163.253614 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -473.270410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.270410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.505004 (E_RNA) where: Base-Base interactions energy: -329.052 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.283 local terms energy: -144.169201 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -422.779132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.779132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.937616 (E_RNA) where: Base-Base interactions energy: -280.513 where: short stacking energy: -136.619 Base-Backbone interact. energy: 0.537 local terms energy: -142.961217 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -314.261213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.261213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.584371 (E_RNA) where: Base-Base interactions energy: -196.999 where: short stacking energy: -100.128 Base-Backbone interact. energy: -0.929 local terms energy: -116.656623 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -312.178861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.178861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.088168 (E_RNA) where: Base-Base interactions energy: -186.124 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.299 local terms energy: -130.665125 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 4.909 (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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -641.477071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.477071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.538440 (E_RNA) where: Base-Base interactions energy: -444.561 where: short stacking energy: -197.930 Base-Backbone interact. energy: -0.596 local terms energy: -196.380710 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -627.108876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.108876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.156451 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -196.822 Base-Backbone interact. energy: -0.009 local terms energy: -182.461306 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -620.590057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.590057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.777686 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -189.296 Base-Backbone interact. energy: -0.255 local terms energy: -188.030161 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -609.356737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547970 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -193.442 Base-Backbone interact. energy: -0.141 local terms energy: -181.938940 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.233714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.691159 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -186.179 Base-Backbone interact. energy: -0.164 local terms energy: -172.304912 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -495.946283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.946283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003225 (E_RNA) where: Base-Base interactions energy: -343.388 where: short stacking energy: -148.404 Base-Backbone interact. energy: 0.667 local terms energy: -153.282346 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -487.670674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.670674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772440 (E_RNA) where: Base-Base interactions energy: -334.282 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.003 local terms energy: -153.487573 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -445.922160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.922160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.132855 (E_RNA) where: Base-Base interactions energy: -303.258 where: short stacking energy: -121.264 Base-Backbone interact. energy: -0.195 local terms energy: -142.680285 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -327.256828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.411443 (E_RNA) where: Base-Base interactions energy: -210.838 where: short stacking energy: -113.886 Base-Backbone interact. energy: 0.726 local terms energy: -117.299075 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -308.739600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.739600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.208254 (E_RNA) where: Base-Base interactions energy: -192.662 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.669 local terms energy: -115.876845 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -628.455425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.455425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.359144 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -194.211 Base-Backbone interact. energy: -0.232 local terms energy: -189.825440 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -605.143421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205268 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -182.266 Base-Backbone interact. energy: -0.043 local terms energy: -176.032931 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -614.504890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.504890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.601745 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -187.114 Base-Backbone interact. energy: -0.334 local terms energy: -189.072155 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -620.344004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.344004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.389237 (E_RNA) where: Base-Base interactions energy: -442.769 where: short stacking energy: -197.038 Base-Backbone interact. energy: 3.403 local terms energy: -181.022881 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -593.436657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.436657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436657 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -191.212 Base-Backbone interact. energy: -0.111 local terms energy: -162.805184 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -532.501526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.501526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329992 (E_RNA) where: Base-Base interactions energy: -372.816 where: short stacking energy: -166.370 Base-Backbone interact. energy: -1.466 local terms energy: -159.048282 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -47.907 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -476.358206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.358206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.373545 (E_RNA) where: Base-Base interactions energy: -330.984 where: short stacking energy: -135.679 Base-Backbone interact. energy: 0.822 local terms energy: -146.210738 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -342.706418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.706418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.164752 (E_RNA) where: Base-Base interactions energy: -204.835 where: short stacking energy: -105.275 Base-Backbone interact. energy: -0.076 local terms energy: -138.253843 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -360.883515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.883515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.188559 (E_RNA) where: Base-Base interactions energy: -229.540 where: short stacking energy: -103.551 Base-Backbone interact. energy: -1.288 local terms energy: -130.360151 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -310.964618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.964618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.104036 (E_RNA) where: Base-Base interactions energy: -206.134 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.578 local terms energy: -104.391314 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -624.972654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.972654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029803 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -195.864 Base-Backbone interact. energy: -1.019 local terms energy: -178.443752 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -623.791793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.791793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.859343 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -191.774 Base-Backbone interact. energy: -0.447 local terms energy: -178.935117 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -614.718682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.718682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868292 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -200.769 Base-Backbone interact. energy: -1.805 local terms energy: -182.719979 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -609.368637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547111 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -185.312 Base-Backbone interact. energy: -0.422 local terms energy: -183.569719 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -586.867869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.867869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123174 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -186.495 Base-Backbone interact. energy: -0.668 local terms energy: -177.113150 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -527.843689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.843689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.080237 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -172.950 Base-Backbone interact. energy: -2.684 local terms energy: -166.861773 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -483.382373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.636004 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -158.435 Base-Backbone interact. energy: 0.711 local terms energy: -154.390048 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -333.241161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.241161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.357742 (E_RNA) where: Base-Base interactions energy: -224.258 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.238 local terms energy: -108.861150 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -321.801289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.801289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.864406 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.612 local terms energy: -121.456975 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -346.245260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.245260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.464307 (E_RNA) where: Base-Base interactions energy: -222.455 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.996 local terms energy: -123.013236 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -629.061175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.061175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.118373 (E_RNA) where: Base-Base interactions energy: -444.789 where: short stacking energy: -201.936 Base-Backbone interact. energy: -0.083 local terms energy: -184.246609 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -621.235644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.235644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.315366 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.320 local terms energy: -179.772399 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -608.022446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124565 (E_RNA) where: Base-Base interactions energy: -421.919 where: short stacking energy: -180.805 Base-Backbone interact. energy: -0.715 local terms energy: -185.490039 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -598.650473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769580 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -182.744 Base-Backbone interact. energy: -0.045 local terms energy: -172.222479 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -583.684033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.684033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174865 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -178.320 Base-Backbone interact. energy: -0.290 local terms energy: -174.593134 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -515.387598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.387598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.747137 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.269 local terms energy: -147.306049 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -471.944575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.944575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.926941 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -160.112 Base-Backbone interact. energy: 1.463 local terms energy: -151.552614 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.982 (S_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: 357 Temperature: 1.250000 Total energy: -366.451485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.451485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.675014 (E_RNA) where: Base-Base interactions energy: -240.250 where: short stacking energy: -105.179 Base-Backbone interact. energy: 1.142 local terms energy: -127.567528 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -322.266113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.387456 (E_RNA) where: Base-Base interactions energy: -203.423 where: short stacking energy: -112.873 Base-Backbone interact. energy: 1.472 local terms energy: -120.436281 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -340.970325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.487109 (E_RNA) where: Base-Base interactions energy: -210.623 where: short stacking energy: -93.837 Base-Backbone interact. energy: 0.364 local terms energy: -131.228315 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -636.049091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.049091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.248387 (E_RNA) where: Base-Base interactions energy: -447.405 where: short stacking energy: -197.546 Base-Backbone interact. energy: -0.957 local terms energy: -187.885578 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -624.759643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.759643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.886072 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -191.536 Base-Backbone interact. energy: -0.549 local terms energy: -187.609548 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -605.830950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.882426 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -196.664 Base-Backbone interact. energy: -0.557 local terms energy: -183.055526 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -606.497641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620436 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -188.843 Base-Backbone interact. energy: -0.591 local terms energy: -181.880123 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -575.385172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.385172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387203 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -195.421 Base-Backbone interact. energy: -0.004 local terms energy: -179.893919 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -527.449742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.449742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.476762 (E_RNA) where: Base-Base interactions energy: -363.963 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.062 local terms energy: -163.451860 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -473.387468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.605809 (E_RNA) where: Base-Base interactions energy: -328.431 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.060 local terms energy: -145.114991 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -360.180484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.180484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.454101 (E_RNA) where: Base-Base interactions energy: -236.841 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.571 local terms energy: -123.042231 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -359.995554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.995554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.163407 (E_RNA) where: Base-Base interactions energy: -230.343 where: short stacking energy: -115.373 Base-Backbone interact. energy: -1.005 local terms energy: -128.815822 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -325.794565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.794565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.148223 (E_RNA) where: Base-Base interactions energy: -204.431 where: short stacking energy: -103.675 Base-Backbone interact. energy: 0.213 local terms energy: -121.930904 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -629.297206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.297206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.304528 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -201.581 Base-Backbone interact. energy: -0.297 local terms energy: -197.612651 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -619.708066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.708066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.760220 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -194.674 Base-Backbone interact. energy: -0.328 local terms energy: -185.765255 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -612.485494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.485494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.506049 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -188.561 Base-Backbone interact. energy: -0.008 local terms energy: -177.517844 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -581.538181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673640 (E_RNA) where: Base-Base interactions energy: -401.906 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.147 local terms energy: -179.620759 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -595.189068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.189068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501472 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -184.906 Base-Backbone interact. energy: -1.566 local terms energy: -171.047367 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -498.195499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.195499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245210 (E_RNA) where: Base-Base interactions energy: -345.487 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.804 local terms energy: -151.954217 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -527.852133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.852133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.923772 (E_RNA) where: Base-Base interactions energy: -359.095 where: short stacking energy: -168.507 Base-Backbone interact. energy: -1.930 local terms energy: -166.898235 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -407.454278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.454278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.606741 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.715 local terms energy: -152.142311 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -334.609209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.609209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.803974 (E_RNA) where: Base-Base interactions energy: -230.740 where: short stacking energy: -98.284 Base-Backbone interact. energy: 5.705 local terms energy: -109.769264 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -335.693963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.693963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.898665 (E_RNA) where: Base-Base interactions energy: -199.960 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.899 local terms energy: -135.039972 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -629.820428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.820428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.860218 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -199.561 Base-Backbone interact. energy: -0.065 local terms energy: -187.495149 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -625.899370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.899370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.931228 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -199.834 Base-Backbone interact. energy: -0.382 local terms energy: -184.277834 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -614.856684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.856684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.956626 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -192.701 Base-Backbone interact. energy: -0.095 local terms energy: -190.292686 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -598.930819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943860 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.312 local terms energy: -170.972421 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -587.747818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858269 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -180.448 Base-Backbone interact. energy: -0.635 local terms energy: -162.279749 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -480.282842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.282842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.521630 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -140.018 Base-Backbone interact. energy: -1.429 local terms energy: -154.551483 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -522.435790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.435790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452301 (E_RNA) where: Base-Base interactions energy: -361.225 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.025 local terms energy: -161.201820 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -381.350597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.350597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.729042 (E_RNA) where: Base-Base interactions energy: -264.163 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.803 local terms energy: -116.762703 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -309.474854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.474854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.850352 (E_RNA) where: Base-Base interactions energy: -188.604 where: short stacking energy: -94.050 Base-Backbone interact. energy: 0.652 local terms energy: -121.898108 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -342.495179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.495179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.281030 (E_RNA) where: Base-Base interactions energy: -218.626 where: short stacking energy: -105.544 Base-Backbone interact. energy: -0.252 local terms energy: -124.402769 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -633.352330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.352330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.600485 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -192.297 Base-Backbone interact. energy: -0.291 local terms energy: -199.367437 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -616.913092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.913092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956848 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -188.763 Base-Backbone interact. energy: -0.033 local terms energy: -187.303148 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -617.817422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.817422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.090170 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -192.272 Base-Backbone interact. energy: 1.054 local terms energy: -185.176655 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -604.918226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.143423 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -194.335 Base-Backbone interact. energy: -0.388 local terms energy: -179.787190 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -593.722812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.722812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749872 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -178.804 Base-Backbone interact. energy: -0.431 local terms energy: -174.796209 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -506.456298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.456298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570114 (E_RNA) where: Base-Base interactions energy: -336.735 where: short stacking energy: -164.460 Base-Backbone interact. energy: -1.264 local terms energy: -168.571230 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -507.119008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.119008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314516 (E_RNA) where: Base-Base interactions energy: -348.397 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.891 local terms energy: -158.026978 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -342.463500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.463500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.553097 (E_RNA) where: Base-Base interactions energy: -209.946 where: short stacking energy: -110.579 Base-Backbone interact. energy: -1.250 local terms energy: -131.356887 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -340.057251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.057251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.078290 (E_RNA) where: Base-Base interactions energy: -231.040 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.296 local terms energy: -108.742920 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -341.388245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.388245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720626 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -99.712 Base-Backbone interact. energy: 0.279 local terms energy: -137.208272 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -625.783853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.783853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.893782 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -187.646 Base-Backbone interact. energy: -0.216 local terms energy: -188.687969 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -620.413156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.413156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.470638 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -183.331 Base-Backbone interact. energy: -0.602 local terms energy: -192.053717 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -604.390215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435547 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -187.132 Base-Backbone interact. energy: -0.009 local terms energy: -179.884024 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -599.534510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823758 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -190.033 Base-Backbone interact. energy: 0.135 local terms energy: -172.731862 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -586.424348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589762 (E_RNA) where: Base-Base interactions energy: -412.344 where: short stacking energy: -187.718 Base-Backbone interact. energy: -1.611 local terms energy: -172.634631 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -506.025539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.045046 (E_RNA) where: Base-Base interactions energy: -348.676 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.463 local terms energy: -156.905549 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -521.316533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.316533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.530116 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.598 local terms energy: -154.040233 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -311.782093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.782093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.214099 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -99.597 Base-Backbone interact. energy: 0.523 local terms energy: -122.552367 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -337.907744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.907744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.068372 (E_RNA) where: Base-Base interactions energy: -218.659 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.376 local terms energy: -119.034124 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -317.760366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.760366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.132633 (E_RNA) where: Base-Base interactions energy: -193.517 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.347 local terms energy: -124.268251 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -635.499846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.499846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.561286 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -201.834 Base-Backbone interact. energy: 0.146 local terms energy: -188.334632 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -623.141788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.141788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.173356 (E_RNA) where: Base-Base interactions energy: -440.699 where: short stacking energy: -193.051 Base-Backbone interact. energy: -0.283 local terms energy: -182.191503 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -633.226101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.226101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.391061 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -194.576 Base-Backbone interact. energy: -0.853 local terms energy: -197.439364 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -600.718825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889450 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -184.705 Base-Backbone interact. energy: -0.486 local terms energy: -179.781547 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -585.710825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884374 (E_RNA) where: Base-Base interactions energy: -414.675 where: short stacking energy: -181.095 Base-Backbone interact. energy: 0.913 local terms energy: -172.122317 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -480.214422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.214422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.263020 (E_RNA) where: Base-Base interactions energy: -336.906 where: short stacking energy: -146.215 Base-Backbone interact. energy: -1.288 local terms energy: -142.069212 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -479.682587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.682587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.682587 (E_RNA) where: Base-Base interactions energy: -339.311 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.348 local terms energy: -140.023811 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -329.790825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.790825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.948539 (E_RNA) where: Base-Base interactions energy: -217.125 where: short stacking energy: -93.399 Base-Backbone interact. energy: -0.917 local terms energy: -111.906460 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -324.403234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.403234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.573352 (E_RNA) where: Base-Base interactions energy: -216.695 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.183 local terms energy: -107.695407 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -313.259650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.259650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.585644 (E_RNA) where: Base-Base interactions energy: -196.604 where: short stacking energy: -91.493 Base-Backbone interact. energy: -1.230 local terms energy: -115.752126 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -627.013963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.013963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.013963 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -192.677 Base-Backbone interact. energy: -0.325 local terms energy: -191.089343 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -627.631662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.631662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.756839 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -192.368 Base-Backbone interact. energy: -0.071 local terms energy: -190.919708 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -616.572134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.572134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.669011 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -192.759 Base-Backbone interact. energy: -0.035 local terms energy: -184.395987 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -605.194236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202364 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -187.050 Base-Backbone interact. energy: -0.004 local terms energy: -179.649982 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -604.625060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.625060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711914 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -191.698 Base-Backbone interact. energy: -0.030 local terms energy: -179.232827 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -491.227397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.227397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.227517 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.264 local terms energy: -145.705596 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -489.021192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.021192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.288364 (E_RNA) where: Base-Base interactions energy: -343.393 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.007 local terms energy: -145.888041 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -334.812233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.812233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.939428 (E_RNA) where: Base-Base interactions energy: -218.930 where: short stacking energy: -94.008 Base-Backbone interact. energy: -0.939 local terms energy: -115.070399 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -333.960799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.960799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.981779 (E_RNA) where: Base-Base interactions energy: -212.251 where: short stacking energy: -114.693 Base-Backbone interact. energy: -0.112 local terms energy: -121.619142 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -394.200630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595492 (E_RNA) where: Base-Base interactions energy: -259.768 where: short stacking energy: -115.792 Base-Backbone interact. energy: 1.217 local terms energy: -136.044564 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -634.975467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.975467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.984388 (E_RNA) where: Base-Base interactions energy: -443.519 where: short stacking energy: -197.623 Base-Backbone interact. energy: -0.077 local terms energy: -191.388253 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -622.853426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.853426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.853426 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -191.134 Base-Backbone interact. energy: -0.224 local terms energy: -186.431623 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -613.082452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.142726 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -190.280 Base-Backbone interact. energy: -1.000 local terms energy: -180.838762 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -604.241390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273732 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.668 local terms energy: -176.380567 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -590.821654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102607 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -188.210 Base-Backbone interact. energy: -0.407 local terms energy: -162.055592 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -524.768797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.768797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.148156 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -158.053 Base-Backbone interact. energy: 1.628 local terms energy: -166.229416 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -459.029353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.029353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.295719 (E_RNA) where: Base-Base interactions energy: -315.171 where: short stacking energy: -146.682 Base-Backbone interact. energy: 1.207 local terms energy: -145.331380 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -373.149502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.149502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.425278 (E_RNA) where: Base-Base interactions energy: -239.115 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.271 local terms energy: -134.038836 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -316.295648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.295648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.415610 (E_RNA) where: Base-Base interactions energy: -187.172 where: short stacking energy: -86.033 Base-Backbone interact. energy: -1.008 local terms energy: -128.235413 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -412.457228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.457228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.588131 (E_RNA) where: Base-Base interactions energy: -287.623 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.604 local terms energy: -124.361159 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -637.710520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.710520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.788917 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -199.633 Base-Backbone interact. energy: -0.417 local terms energy: -192.302622 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -620.931281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.931281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.952303 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -191.562 Base-Backbone interact. energy: -1.768 local terms energy: -178.908413 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -616.381315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.381315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.386245 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -191.900 Base-Backbone interact. energy: 0.449 local terms energy: -175.612975 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -596.674241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841067 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -183.681 Base-Backbone interact. energy: -0.376 local terms energy: -190.824086 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -586.367438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.470322 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -180.453 Base-Backbone interact. energy: -0.410 local terms energy: -171.585107 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -523.317681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.557081 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.545 local terms energy: -150.782852 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -468.477314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.477314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.681591 (E_RNA) where: Base-Base interactions energy: -315.686 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.101 local terms energy: -152.894266 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -360.569952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.569952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.169036 (E_RNA) where: Base-Base interactions energy: -239.878 where: short stacking energy: -103.125 Base-Backbone interact. energy: -0.197 local terms energy: -121.093648 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -370.163714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.163714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.400069 (E_RNA) where: Base-Base interactions energy: -242.632 where: short stacking energy: -98.112 Base-Backbone interact. energy: -1.216 local terms energy: -126.552519 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -309.768094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.768094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.420017 (E_RNA) where: Base-Base interactions energy: -192.823 where: short stacking energy: -87.033 Base-Backbone interact. energy: 0.993 local terms energy: -118.589666 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -635.445265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.445265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.460431 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -192.547 Base-Backbone interact. energy: -0.006 local terms energy: -192.126404 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -619.692797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.692797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.831567 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -187.817 Base-Backbone interact. energy: -1.349 local terms energy: -189.533232 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -609.117315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.117315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.271112 (E_RNA) where: Base-Base interactions energy: -436.129 where: short stacking energy: -196.992 Base-Backbone interact. energy: -0.025 local terms energy: -173.116579 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -608.202326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.202326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392954 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -189.213 Base-Backbone interact. energy: -0.286 local terms energy: -180.720403 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -574.710654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.710654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902879 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.427 local terms energy: -176.205074 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -495.959899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.959899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.390975 (E_RNA) where: Base-Base interactions energy: -345.913 where: short stacking energy: -145.276 Base-Backbone interact. energy: -1.634 local terms energy: -148.843576 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -511.171907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547000 (E_RNA) where: Base-Base interactions energy: -355.470 where: short stacking energy: -157.256 Base-Backbone interact. energy: -1.704 local terms energy: -154.372394 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -412.874486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.874486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.519738 (E_RNA) where: Base-Base interactions energy: -283.370 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.234 local terms energy: -129.916444 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -343.103876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.103876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.333470 (E_RNA) where: Base-Base interactions energy: -210.266 where: short stacking energy: -113.866 Base-Backbone interact. energy: -1.821 local terms energy: -131.246392 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -321.614330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.614330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.337641 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -98.464 Base-Backbone interact. energy: 0.037 local terms energy: -117.824561 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -623.290793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.290793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.293895 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -198.666 Base-Backbone interact. energy: -1.313 local terms energy: -182.590991 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -625.691016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.691016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.104696 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -200.933 Base-Backbone interact. energy: -0.025 local terms energy: -189.959291 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -619.361237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.361237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.382823 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -199.299 Base-Backbone interact. energy: -1.546 local terms energy: -178.151574 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -604.931228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.931228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153605 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -194.308 Base-Backbone interact. energy: -0.332 local terms energy: -172.105414 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -599.622550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.622550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892215 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.420 local terms energy: -176.599464 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -495.712629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.712629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.895340 (E_RNA) where: Base-Base interactions energy: -335.779 where: short stacking energy: -150.293 Base-Backbone interact. energy: 1.145 local terms energy: -161.261543 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -481.714007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.720341 (E_RNA) where: Base-Base interactions energy: -342.854 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.501 local terms energy: -138.364754 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -418.167665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.167665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.490819 (E_RNA) where: Base-Base interactions energy: -289.420 where: short stacking energy: -122.091 Base-Backbone interact. energy: 1.567 local terms energy: -130.637728 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -347.291506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.291506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.548100 (E_RNA) where: Base-Base interactions energy: -208.867 where: short stacking energy: -98.775 Base-Backbone interact. energy: -1.069 local terms energy: -137.611712 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -352.376256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.376256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.484592 (E_RNA) where: Base-Base interactions energy: -228.265 where: short stacking energy: -106.139 Base-Backbone interact. energy: 1.100 local terms energy: -125.319408 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -636.716995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.716995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.846388 (E_RNA) where: Base-Base interactions energy: -448.015 where: short stacking energy: -196.083 Base-Backbone interact. energy: -0.017 local terms energy: -188.814454 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -619.584021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.584021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768300 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -191.359 Base-Backbone interact. energy: -0.778 local terms energy: -177.102875 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -603.933391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034822 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -186.547 Base-Backbone interact. energy: -0.491 local terms energy: -179.279280 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -611.867798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.867798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.092077 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -200.315 Base-Backbone interact. energy: -0.173 local terms energy: -181.459865 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -597.142512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.142512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173220 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -177.955 Base-Backbone interact. energy: -0.019 local terms energy: -171.416446 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -494.961310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.961310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.368205 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -156.614 Base-Backbone interact. energy: -1.267 local terms energy: -153.774731 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -480.099131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.099131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.205875 (E_RNA) where: Base-Base interactions energy: -324.239 where: short stacking energy: -131.045 Base-Backbone interact. energy: -0.842 local terms energy: -155.124631 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -418.812382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.812382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.892785 (E_RNA) where: Base-Base interactions energy: -278.368 where: short stacking energy: -140.172 Base-Backbone interact. energy: -0.719 local terms energy: -139.805572 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -352.882073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.882073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.926259 (E_RNA) where: Base-Base interactions energy: -227.502 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.333 local terms energy: -125.091707 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -315.649707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.649707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.013184 (E_RNA) where: Base-Base interactions energy: -204.084 where: short stacking energy: -104.536 Base-Backbone interact. energy: 1.197 local terms energy: -113.126990 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -631.675089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.675089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.734647 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -189.074 Base-Backbone interact. energy: -0.287 local terms energy: -188.463326 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -616.212403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.212403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.459361 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -190.128 Base-Backbone interact. energy: -1.774 local terms energy: -184.888919 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -625.952031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.952031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.019688 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -202.288 Base-Backbone interact. energy: -0.424 local terms energy: -184.298314 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -608.888248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.888248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.061632 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -199.820 Base-Backbone interact. energy: -0.060 local terms energy: -175.123736 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -577.393310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.484043 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.277 local terms energy: -168.102907 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -505.575986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.575986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.650727 (E_RNA) where: Base-Base interactions energy: -354.110 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.969 local terms energy: -150.572417 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -452.366405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.366405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.557822 (E_RNA) where: Base-Base interactions energy: -316.822 where: short stacking energy: -130.898 Base-Backbone interact. energy: -1.048 local terms energy: -134.687523 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -423.826892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.826892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.991624 (E_RNA) where: Base-Base interactions energy: -291.689 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.107 local terms energy: -132.194940 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -346.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.728535 (E_RNA) where: Base-Base interactions energy: -210.086 where: short stacking energy: -117.377 Base-Backbone interact. energy: -0.401 local terms energy: -136.241459 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -307.048215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.048215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.129868 (E_RNA) where: Base-Base interactions energy: -181.972 where: short stacking energy: -78.995 Base-Backbone interact. energy: 1.798 local terms energy: -126.955639 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -628.541454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.541454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.567949 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.549 local terms energy: -186.556996 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -622.806479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.806479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.961667 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -196.097 Base-Backbone interact. energy: -0.126 local terms energy: -182.421098 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -603.921590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.025745 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -179.564 Base-Backbone interact. energy: -0.124 local terms energy: -195.194486 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -610.753177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.753177 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -191.233 Base-Backbone interact. energy: -1.857 local terms energy: -179.647103 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -581.194088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754765 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -186.771 Base-Backbone interact. energy: 0.106 local terms energy: -169.498572 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -504.729770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.729770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.811619 (E_RNA) where: Base-Base interactions energy: -359.540 where: short stacking energy: -157.737 Base-Backbone interact. energy: 0.364 local terms energy: -145.636018 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -475.638931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.706885 (E_RNA) where: Base-Base interactions energy: -313.107 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.919 local terms energy: -162.680568 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 1.068 (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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -432.524748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.524748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.771063 (E_RNA) where: Base-Base interactions energy: -290.491 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.058 local terms energy: -142.221606 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -375.219801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.219801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.253541 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -105.755 Base-Backbone interact. energy: 2.373 local terms energy: -129.446528 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -319.370389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.370389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.374154 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -86.878 Base-Backbone interact. energy: -0.540 local terms energy: -118.153480 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -631.145721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.145721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.210744 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -198.207 Base-Backbone interact. energy: -0.548 local terms energy: -186.383203 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -613.996813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.996813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.018035 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -181.879 Base-Backbone interact. energy: -0.851 local terms energy: -176.575423 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -615.925042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.925042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.018162 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -195.465 Base-Backbone interact. energy: -0.268 local terms energy: -181.342248 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -56.042 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -612.834110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.834110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.967629 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -197.672 Base-Backbone interact. energy: -0.494 local terms energy: -173.179208 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -595.669695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.757364 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -180.342 Base-Backbone interact. energy: -0.315 local terms energy: -175.631777 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -538.680941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.704008 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.686 local terms energy: -155.849967 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -485.335060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.335060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.341052 (E_RNA) where: Base-Base interactions energy: -340.157 where: short stacking energy: -149.012 Base-Backbone interact. energy: -1.031 local terms energy: -144.152447 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -435.950272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.950272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.333272 (E_RNA) where: Base-Base interactions energy: -302.558 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.915 local terms energy: -132.859871 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -393.112156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.329364 (E_RNA) where: Base-Base interactions energy: -251.581 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.179 local terms energy: -142.569136 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -305.320482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.320482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.462961 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -102.749 Base-Backbone interact. energy: -0.608 local terms energy: -112.887847 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -629.182774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.182774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.429381 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -199.158 Base-Backbone interact. energy: -0.535 local terms energy: -182.996049 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -627.702340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.702340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.702340 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -195.178 Base-Backbone interact. energy: -0.010 local terms energy: -185.769387 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -610.299543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.299543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339660 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -193.073 Base-Backbone interact. energy: -0.585 local terms energy: -170.488431 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -607.345171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362001 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -183.503 Base-Backbone interact. energy: 0.315 local terms energy: -182.795675 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -596.403675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531940 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -182.861 Base-Backbone interact. energy: -0.062 local terms energy: -176.430314 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -483.827429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.827429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.872947 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -157.319 Base-Backbone interact. energy: -1.082 local terms energy: -150.537786 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -517.361306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463950 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.386 local terms energy: -158.421119 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -465.213182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.213182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.475370 (E_RNA) where: Base-Base interactions energy: -318.196 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.619 local terms energy: -146.660384 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -385.071434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.071434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.822129 (E_RNA) where: Base-Base interactions energy: -245.600 where: short stacking energy: -120.928 Base-Backbone interact. energy: 0.836 local terms energy: -141.058372 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -313.787850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.787850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.257833 (E_RNA) where: Base-Base interactions energy: -204.429 where: short stacking energy: -84.398 Base-Backbone interact. energy: -0.757 local terms energy: -109.072447 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -633.395243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.395243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.403242 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -201.278 Base-Backbone interact. energy: -1.171 local terms energy: -183.757830 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -631.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.482560 (E_RNA) where: Base-Base interactions energy: -454.553 where: short stacking energy: -197.244 Base-Backbone interact. energy: -0.485 local terms energy: -176.444178 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -597.216499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.216499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.254258 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -196.307 Base-Backbone interact. energy: -0.467 local terms energy: -163.134663 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -590.296227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.296227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.527696 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -179.809 Base-Backbone interact. energy: -2.353 local terms energy: -168.938518 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -601.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.998847 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -183.100 Base-Backbone interact. energy: -0.007 local terms energy: -179.466584 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -489.141425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.141425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.222807 (E_RNA) where: Base-Base interactions energy: -343.085 where: short stacking energy: -147.346 Base-Backbone interact. energy: 0.766 local terms energy: -146.904219 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -527.571730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.571730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724590 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.020 local terms energy: -152.164249 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -419.294099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.294099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.536455 (E_RNA) where: Base-Base interactions energy: -286.246 where: short stacking energy: -128.771 Base-Backbone interact. energy: -1.030 local terms energy: -132.260277 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -366.596095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.596095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.775008 (E_RNA) where: Base-Base interactions energy: -228.389 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.172 local terms energy: -138.214595 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -329.035039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.035039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.199097 (E_RNA) where: Base-Base interactions energy: -195.723 where: short stacking energy: -85.087 Base-Backbone interact. energy: 0.326 local terms energy: -133.802249 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -640.949758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.949758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.969712 (E_RNA) where: Base-Base interactions energy: -448.889 where: short stacking energy: -197.701 Base-Backbone interact. energy: -0.044 local terms energy: -192.037144 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -604.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837657 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -192.286 Base-Backbone interact. energy: 1.928 local terms energy: -170.392738 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -614.661782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.661782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.689069 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -189.957 Base-Backbone interact. energy: -0.476 local terms energy: -184.769260 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -611.799866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.805616 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -195.261 Base-Backbone interact. energy: -0.282 local terms energy: -176.803416 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -600.568428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637858 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -185.086 Base-Backbone interact. energy: -0.269 local terms energy: -181.813812 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -531.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.558765 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.629 local terms energy: -164.161409 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -468.140231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.140231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.218582 (E_RNA) where: Base-Base interactions energy: -322.435 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.256 local terms energy: -145.527623 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -433.759377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.759377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.794667 (E_RNA) where: Base-Base interactions energy: -294.175 where: short stacking energy: -120.446 Base-Backbone interact. energy: 0.081 local terms energy: -139.699995 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -375.767244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.767244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.948002 (E_RNA) where: Base-Base interactions energy: -240.640 where: short stacking energy: -109.080 Base-Backbone interact. energy: 0.026 local terms energy: -135.334130 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -332.778166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.778166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.932973 (E_RNA) where: Base-Base interactions energy: -213.859 where: short stacking energy: -113.504 Base-Backbone interact. energy: -1.147 local terms energy: -117.927743 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -642.599280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.599280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.694569 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -198.957 Base-Backbone interact. energy: -0.222 local terms energy: -195.519285 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -613.892209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.892209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.118352 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -189.453 Base-Backbone interact. energy: 0.770 local terms energy: -181.508059 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -609.325665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.531726 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -191.142 Base-Backbone interact. energy: -0.526 local terms energy: -180.713211 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -591.229557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301031 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -185.546 Base-Backbone interact. energy: -1.412 local terms energy: -172.428514 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -595.533672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.533672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.558745 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -190.931 Base-Backbone interact. energy: -0.684 local terms energy: -168.317267 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -532.487581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.487581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407910 (E_RNA) where: Base-Base interactions energy: -354.564 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.231 local terms energy: -178.613210 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -467.982633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.051062 (E_RNA) where: Base-Base interactions energy: -315.381 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.779 local terms energy: -151.891038 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -482.811531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.811531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.038678 (E_RNA) where: Base-Base interactions energy: -337.699 where: short stacking energy: -153.503 Base-Backbone interact. energy: -1.180 local terms energy: -144.160235 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -363.131851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.131851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.347780 (E_RNA) where: Base-Base interactions energy: -236.993 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.361 local terms energy: -125.993807 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -330.112841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.112841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.178872 (E_RNA) where: Base-Base interactions energy: -222.474 where: short stacking energy: -104.332 Base-Backbone interact. energy: -1.047 local terms energy: -106.657833 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -638.691186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.691186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.178188 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -193.244 Base-Backbone interact. energy: -0.005 local terms energy: -193.051087 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -627.334389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.334389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.359768 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -194.002 Base-Backbone interact. energy: -1.411 local terms energy: -187.280578 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -582.190373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453661 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -180.525 Base-Backbone interact. energy: -1.918 local terms energy: -171.855323 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -599.600056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702022 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -186.569 Base-Backbone interact. energy: -1.218 local terms energy: -185.900683 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -573.666860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108229 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -182.093 Base-Backbone interact. energy: -0.813 local terms energy: -185.382361 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -514.285492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.463929 (E_RNA) where: Base-Base interactions energy: -351.176 where: short stacking energy: -160.195 Base-Backbone interact. energy: 1.788 local terms energy: -165.075688 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -460.341898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.341898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.548393 (E_RNA) where: Base-Base interactions energy: -318.534 where: short stacking energy: -142.209 Base-Backbone interact. energy: -1.543 local terms energy: -140.471187 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -483.814988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.098273 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.318 local terms energy: -160.263075 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -374.340430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.340430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.442854 (E_RNA) where: Base-Base interactions energy: -248.702 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.110 local terms energy: -125.630909 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -307.752946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.752946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.298768 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -92.973 Base-Backbone interact. energy: 0.321 local terms energy: -128.444712 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -627.978519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.978519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.166180 (E_RNA) where: Base-Base interactions energy: -443.187 where: short stacking energy: -194.848 Base-Backbone interact. energy: -0.360 local terms energy: -184.619282 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -620.903268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.903268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.105446 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -183.620 Base-Backbone interact. energy: -0.811 local terms energy: -184.636392 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -605.458982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.517068 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -185.107 Base-Backbone interact. energy: 1.550 local terms energy: -180.602790 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -586.474437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.547222 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.201 local terms energy: -179.604576 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -576.155522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329701 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.065 local terms energy: -162.219253 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -529.673565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903061 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -157.939 Base-Backbone interact. energy: 0.152 local terms energy: -149.809089 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -499.834645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968609 (E_RNA) where: Base-Base interactions energy: -350.994 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.862 local terms energy: -148.112341 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -433.688893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.688893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.780320 (E_RNA) where: Base-Base interactions energy: -283.603 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.916 local terms energy: -149.261381 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -393.695203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.695203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.840739 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -134.292 Base-Backbone interact. energy: 1.023 local terms energy: -125.292148 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -302.848390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.848390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.890591 (E_RNA) where: Base-Base interactions energy: -189.923 where: short stacking energy: -89.433 Base-Backbone interact. energy: 2.364 local terms energy: -115.332177 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -632.936882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.936882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.086787 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -193.608 Base-Backbone interact. energy: -0.594 local terms energy: -187.405787 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.187721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348935 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -189.922 Base-Backbone interact. energy: -0.268 local terms energy: -185.149267 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -606.567346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.734170 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -193.590 Base-Backbone interact. energy: -1.466 local terms energy: -179.206893 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -580.265489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315387 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -182.685 Base-Backbone interact. energy: -0.493 local terms energy: -166.388944 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -583.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233378 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.310 local terms energy: -166.275695 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -533.873605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.873605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942150 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.026 local terms energy: -172.971705 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -462.271291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.271291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.599887 (E_RNA) where: Base-Base interactions energy: -320.082 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.591 local terms energy: -141.927068 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -456.312953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.312953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.582454 (E_RNA) where: Base-Base interactions energy: -305.250 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.904 local terms energy: -150.428898 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -388.295604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.295604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.641395 (E_RNA) where: Base-Base interactions energy: -257.590 where: short stacking energy: -120.816 Base-Backbone interact. energy: -1.987 local terms energy: -129.064289 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -308.210568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.210568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.600225 (E_RNA) where: Base-Base interactions energy: -198.093 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.665 local terms energy: -109.842107 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -620.751661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.751661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.133757 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -186.445 Base-Backbone interact. energy: -0.343 local terms energy: -192.512349 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -623.248027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.248027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.251162 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -190.161 Base-Backbone interact. energy: -0.026 local terms energy: -186.554144 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -599.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756394 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -185.044 Base-Backbone interact. energy: 2.113 local terms energy: -182.009066 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -600.311110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470751 (E_RNA) where: Base-Base interactions energy: -421.874 where: short stacking energy: -187.964 Base-Backbone interact. energy: 0.617 local terms energy: -179.213667 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -583.061780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597472 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -183.019 Base-Backbone interact. energy: -0.881 local terms energy: -174.348701 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -525.173936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.173936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.303877 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -152.058 Base-Backbone interact. energy: 0.070 local terms energy: -154.047958 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -462.335133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.335133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.422019 (E_RNA) where: Base-Base interactions energy: -306.729 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.471 local terms energy: -155.221475 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -452.826337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.826337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.835648 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.061 local terms energy: -149.813974 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -307.528082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.528082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.596486 (E_RNA) where: Base-Base interactions energy: -189.871 where: short stacking energy: -98.778 Base-Backbone interact. energy: 0.870 local terms energy: -118.595540 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -320.192997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.192997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.543571 (E_RNA) where: Base-Base interactions energy: -202.711 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.471 local terms energy: -117.362031 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -615.785430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.785430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821388 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -189.513 Base-Backbone interact. energy: -1.273 local terms energy: -181.911631 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -618.315555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440234 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -197.266 Base-Backbone interact. energy: -0.092 local terms energy: -180.476565 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -599.604116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957591 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -183.840 Base-Backbone interact. energy: -0.681 local terms energy: -174.755555 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -607.267930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.267930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.356712 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -196.822 Base-Backbone interact. energy: -0.018 local terms energy: -180.300539 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -588.606007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841758 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -185.884 Base-Backbone interact. energy: -0.010 local terms energy: -164.991682 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -526.046925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.046925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.054381 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -167.445 Base-Backbone interact. energy: 3.231 local terms energy: -151.955676 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -452.597880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.597880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159158 (E_RNA) where: Base-Base interactions energy: -299.557 where: short stacking energy: -144.373 Base-Backbone interact. energy: -0.818 local terms energy: -152.784303 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -443.451777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.451777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.726361 (E_RNA) where: Base-Base interactions energy: -304.648 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.694 local terms energy: -138.385239 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -337.744890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.744890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.863725 (E_RNA) where: Base-Base interactions energy: -219.626 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.089 local terms energy: -118.148528 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -306.521032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.521032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.608754 (E_RNA) where: Base-Base interactions energy: -197.778 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.187 local terms energy: -108.643553 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -638.095216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.095216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.163600 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -197.370 Base-Backbone interact. energy: -0.580 local terms energy: -190.114801 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -621.606744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.606744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.664557 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -187.114 Base-Backbone interact. energy: -1.141 local terms energy: -187.029467 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -604.183444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.183444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308023 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -183.435 Base-Backbone interact. energy: -1.672 local terms energy: -172.392098 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -607.186308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316372 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -189.060 Base-Backbone interact. energy: -0.192 local terms energy: -182.117490 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -600.736075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.787056 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -188.369 Base-Backbone interact. energy: -0.210 local terms energy: -180.539818 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -535.665764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791509 (E_RNA) where: Base-Base interactions energy: -366.825 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.382 local terms energy: -168.583696 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -472.961151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.961151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.250470 (E_RNA) where: Base-Base interactions energy: -312.041 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.240 local terms energy: -160.969747 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -373.853407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.853407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260582 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.656 local terms energy: -127.170597 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -339.582297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.582297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.825040 (E_RNA) where: Base-Base interactions energy: -203.023 where: short stacking energy: -108.658 Base-Backbone interact. energy: -0.532 local terms energy: -136.269998 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -373.607015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.607015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.132379 (E_RNA) where: Base-Base interactions energy: -261.199 where: short stacking energy: -102.847 Base-Backbone interact. energy: -0.513 local terms energy: -112.420265 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -636.358319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.358319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.404455 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -200.521 Base-Backbone interact. energy: -0.650 local terms energy: -188.104616 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -617.523583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.523583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.704062 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -189.839 Base-Backbone interact. energy: -1.078 local terms energy: -186.233371 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -603.816825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.991334 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -192.093 Base-Backbone interact. energy: -0.621 local terms energy: -183.766043 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -607.449678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.516587 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -182.459 Base-Backbone interact. energy: -0.417 local terms energy: -174.196299 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -598.085564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144664 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -181.116 Base-Backbone interact. energy: 0.114 local terms energy: -177.599039 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -547.288264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578209 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.929 local terms energy: -155.807398 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -487.345144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.345144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.408907 (E_RNA) where: Base-Base interactions energy: -333.230 where: short stacking energy: -159.721 Base-Backbone interact. energy: 0.283 local terms energy: -154.462324 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -374.107003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.107003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.421141 (E_RNA) where: Base-Base interactions energy: -244.626 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.619 local terms energy: -129.176516 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -322.022951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.022951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.137786 (E_RNA) where: Base-Base interactions energy: -206.746 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.552 local terms energy: -114.840244 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -329.458352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.458352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.854790 (E_RNA) where: Base-Base interactions energy: -203.356 where: short stacking energy: -106.370 Base-Backbone interact. energy: 0.546 local terms energy: -127.044504 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -630.222136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.382747 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -196.538 Base-Backbone interact. energy: -0.611 local terms energy: -193.638238 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -619.672542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.672542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.766412 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -186.672 Base-Backbone interact. energy: -0.614 local terms energy: -185.792881 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -612.566727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.566727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.805201 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -180.541 Base-Backbone interact. energy: -1.191 local terms energy: -187.502256 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -595.120224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.146971 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -182.898 Base-Backbone interact. energy: -1.828 local terms energy: -178.947877 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -600.868351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943682 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -186.511 Base-Backbone interact. energy: -0.129 local terms energy: -177.060258 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -531.946743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.410318 (E_RNA) where: Base-Base interactions energy: -377.165 where: short stacking energy: -154.247 Base-Backbone interact. energy: -1.231 local terms energy: -154.013353 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -467.823081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.823081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.168899 (E_RNA) where: Base-Base interactions energy: -319.388 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.295 local terms energy: -148.486230 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -375.692554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.692554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.866681 (E_RNA) where: Base-Base interactions energy: -254.751 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.118 local terms energy: -120.997633 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -335.709882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.709882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.996707 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -110.319 Base-Backbone interact. energy: -1.206 local terms energy: -119.280949 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -339.747823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.747823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.381271 (E_RNA) where: Base-Base interactions energy: -213.089 where: short stacking energy: -109.186 Base-Backbone interact. energy: 0.553 local terms energy: -127.844772 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -630.102643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.102643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.132064 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -193.322 Base-Backbone interact. energy: 0.236 local terms energy: -192.651975 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -627.891535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.891535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.031155 (E_RNA) where: Base-Base interactions energy: -449.316 where: short stacking energy: -196.733 Base-Backbone interact. energy: -0.298 local terms energy: -178.416972 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -619.527657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.527657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.798811 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -199.774 Base-Backbone interact. energy: -0.046 local terms energy: -180.857575 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -600.369803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369803 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -179.523 Base-Backbone interact. energy: -0.606 local terms energy: -176.059086 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.743063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.743063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847406 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.294 local terms energy: -184.527232 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -521.798762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.798762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817080 (E_RNA) where: Base-Base interactions energy: -366.565 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.174 local terms energy: -155.078254 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -459.308462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.308462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.413233 (E_RNA) where: Base-Base interactions energy: -322.561 where: short stacking energy: -131.681 Base-Backbone interact. energy: 1.128 local terms energy: -137.980962 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -358.606551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.606551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.750390 (E_RNA) where: Base-Base interactions energy: -219.797 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.627 local terms energy: -138.326070 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -325.702453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.107527 (E_RNA) where: Base-Base interactions energy: -208.968 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.812 local terms energy: -116.327487 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -331.685031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.685031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.067122 (E_RNA) where: Base-Base interactions energy: -217.615 where: short stacking energy: -103.123 Base-Backbone interact. energy: -1.069 local terms energy: -113.383709 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -624.027814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.027814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.126981 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -187.309 Base-Backbone interact. energy: -0.024 local terms energy: -188.663671 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -616.976174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.976174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.221422 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -196.868 Base-Backbone interact. energy: -0.034 local terms energy: -176.490144 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -616.880253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.880253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.044752 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -183.298 Base-Backbone interact. energy: -0.107 local terms energy: -186.301065 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -603.165541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209823 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -178.995 Base-Backbone interact. energy: -1.022 local terms energy: -182.947470 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -589.221805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358765 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -184.298 Base-Backbone interact. energy: -0.835 local terms energy: -183.077544 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -539.860551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.860551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938254 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.358 local terms energy: -158.659948 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -479.376855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.376855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.478211 (E_RNA) where: Base-Base interactions energy: -315.470 where: short stacking energy: -136.484 Base-Backbone interact. energy: -1.224 local terms energy: -162.784367 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -356.459432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.459432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.492155 (E_RNA) where: Base-Base interactions energy: -223.499 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.788 local terms energy: -132.205113 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -362.390955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.390955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.765580 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.215 local terms energy: -118.557173 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -316.334919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.334919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.826865 (E_RNA) where: Base-Base interactions energy: -208.362 where: short stacking energy: -91.671 Base-Backbone interact. energy: 2.902 local terms energy: -111.366684 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -640.410204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.410204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.458103 (E_RNA) where: Base-Base interactions energy: -445.836 where: short stacking energy: -201.683 Base-Backbone interact. energy: -0.002 local terms energy: -194.620252 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -621.681337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.681337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.759791 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -196.052 Base-Backbone interact. energy: -0.046 local terms energy: -186.062248 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -604.818671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.005542 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -194.975 Base-Backbone interact. energy: -0.058 local terms energy: -182.325698 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -607.467523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.467523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.529680 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -195.328 Base-Backbone interact. energy: -1.384 local terms energy: -173.945047 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -565.954024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088553 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -181.622 Base-Backbone interact. energy: 2.276 local terms energy: -165.612031 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -545.346018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492182 (E_RNA) where: Base-Base interactions energy: -370.963 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.162 local terms energy: -174.367564 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -489.158560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.158560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.230643 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -155.523 Base-Backbone interact. energy: -1.397 local terms energy: -153.443688 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -357.252110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.252110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840506 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.878 local terms energy: -133.854419 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -323.251703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.251703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.813311 (E_RNA) where: Base-Base interactions energy: -207.963 where: short stacking energy: -96.353 Base-Backbone interact. energy: -1.143 local terms energy: -114.707175 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -335.054570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.054570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.217348 (E_RNA) where: Base-Base interactions energy: -209.146 where: short stacking energy: -90.882 Base-Backbone interact. energy: -1.329 local terms energy: -124.742099 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -616.768940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.768940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.100691 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -195.335 Base-Backbone interact. energy: -1.455 local terms energy: -191.428619 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -630.096299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.096299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.562409 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -197.425 Base-Backbone interact. energy: -0.165 local terms energy: -188.966581 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -610.370778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.370778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.483606 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.426 local terms energy: -200.183358 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -605.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746288 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -180.237 Base-Backbone interact. energy: -0.811 local terms energy: -178.845111 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -584.216948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.216948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490222 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -183.268 Base-Backbone interact. energy: -2.458 local terms energy: -161.463178 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -557.733400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.733400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100291 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -175.951 Base-Backbone interact. energy: -1.121 local terms energy: -157.161910 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -486.769674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.769674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.407659 (E_RNA) where: Base-Base interactions energy: -337.752 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.550 local terms energy: -149.105241 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -382.097763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.097763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.313602 (E_RNA) where: Base-Base interactions energy: -245.554 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.388 local terms energy: -136.371805 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -339.607298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871471 (E_RNA) where: Base-Base interactions energy: -217.375 where: short stacking energy: -115.620 Base-Backbone interact. energy: -0.511 local terms energy: -121.985468 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -316.640972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.640972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.770108 (E_RNA) where: Base-Base interactions energy: -203.304 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.572 local terms energy: -112.893313 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -604.825879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.939375 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -178.208 Base-Backbone interact. energy: -1.031 local terms energy: -178.505900 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -621.338914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.338914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.391720 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -184.019 Base-Backbone interact. energy: -0.834 local terms energy: -191.198761 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -611.420859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.494786 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -201.372 Base-Backbone interact. energy: -0.415 local terms energy: -172.798580 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -593.630758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.715296 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -185.241 Base-Backbone interact. energy: -0.162 local terms energy: -175.545858 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -602.136749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.136749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393779 (E_RNA) where: Base-Base interactions energy: -416.655 where: short stacking energy: -181.937 Base-Backbone interact. energy: -0.526 local terms energy: -185.211871 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -502.695641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.695641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.886724 (E_RNA) where: Base-Base interactions energy: -343.926 where: short stacking energy: -161.142 Base-Backbone interact. energy: 0.165 local terms energy: -159.125526 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -541.685526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.685526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960140 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -156.595 Base-Backbone interact. energy: -1.754 local terms energy: -157.436729 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -351.296745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.296745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.886700 (E_RNA) where: Base-Base interactions energy: -220.301 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.194 local terms energy: -131.391367 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -383.620513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.620513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.753268 (E_RNA) where: Base-Base interactions energy: -259.171 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.251 local terms energy: -124.330805 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -324.217690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.217690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.514608 (E_RNA) where: Base-Base interactions energy: -184.183 where: short stacking energy: -90.632 Base-Backbone interact. energy: 0.641 local terms energy: -140.972913 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -614.235844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.235844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.653368 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -180.282 Base-Backbone interact. energy: -1.139 local terms energy: -189.765635 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -617.091650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.091650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.590663 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -190.661 Base-Backbone interact. energy: -0.542 local terms energy: -186.985736 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -595.670270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696158 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -190.774 Base-Backbone interact. energy: 0.765 local terms energy: -182.713869 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -607.579972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579972 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -187.822 Base-Backbone interact. energy: -2.634 local terms energy: -172.952822 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -492.778340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.778340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.140129 (E_RNA) where: Base-Base interactions energy: -331.927 where: short stacking energy: -156.426 Base-Backbone interact. energy: -1.427 local terms energy: -159.786302 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -578.506364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593761 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -187.242 Base-Backbone interact. energy: -0.200 local terms energy: -165.806376 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -531.996864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.996864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278369 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -159.255 Base-Backbone interact. energy: -1.386 local terms energy: -168.293773 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -350.914609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.249075 (E_RNA) where: Base-Base interactions energy: -228.290 where: short stacking energy: -111.587 Base-Backbone interact. energy: 0.808 local terms energy: -123.766657 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -383.129664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.129664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.730079 (E_RNA) where: Base-Base interactions energy: -243.517 where: short stacking energy: -108.624 Base-Backbone interact. energy: 4.701 local terms energy: -144.914548 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.600 (S_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: 390 Temperature: 1.350000 Total energy: -307.870567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.870567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.195168 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.261 local terms energy: -93.698706 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -621.297175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.297175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.302780 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -190.189 Base-Backbone interact. energy: -1.561 local terms energy: -181.231630 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -610.043782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.043782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062878 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -184.614 Base-Backbone interact. energy: -0.534 local terms energy: -184.436877 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -601.322958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391750 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -187.923 Base-Backbone interact. energy: 0.296 local terms energy: -173.602413 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -600.021788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.021788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076594 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -198.070 Base-Backbone interact. energy: -1.616 local terms energy: -174.442005 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -500.034195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.034195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.474341 (E_RNA) where: Base-Base interactions energy: -339.886 where: short stacking energy: -144.781 Base-Backbone interact. energy: 2.432 local terms energy: -163.020631 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -546.780583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922820 (E_RNA) where: Base-Base interactions energy: -384.498 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.596 local terms energy: -161.828627 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -557.711929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.997234 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.386 local terms energy: -165.516353 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -357.624775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.624775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.893609 (E_RNA) where: Base-Base interactions energy: -227.657 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.517 local terms energy: -129.720521 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -342.947823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.947823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.114175 (E_RNA) where: Base-Base interactions energy: -210.327 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.260 local terms energy: -132.526702 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -302.690998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.690998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.754085 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.100 local terms energy: -110.846819 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -632.545563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.545563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.694222 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -197.846 Base-Backbone interact. energy: -0.002 local terms energy: -198.747786 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -614.884742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.884742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.946091 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.700 local terms energy: -185.279514 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -607.837203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.096371 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -186.640 Base-Backbone interact. energy: -0.288 local terms energy: -175.161679 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -594.739619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.739619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833884 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -187.737 Base-Backbone interact. energy: -0.798 local terms energy: -170.985953 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -589.536776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631453 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -195.611 Base-Backbone interact. energy: -1.911 local terms energy: -178.475779 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -491.776867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274744 (E_RNA) where: Base-Base interactions energy: -336.859 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.157 local terms energy: -155.258456 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -558.881375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.881375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.074252 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.357 local terms energy: -171.637545 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -365.996553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.996553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.427239 (E_RNA) where: Base-Base interactions energy: -240.324 where: short stacking energy: -104.464 Base-Backbone interact. energy: -0.358 local terms energy: -125.744596 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -338.560119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.560119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.618943 (E_RNA) where: Base-Base interactions energy: -211.077 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.416 local terms energy: -127.125641 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -314.271896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.271896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.366906 (E_RNA) where: Base-Base interactions energy: -182.429 where: short stacking energy: -88.530 Base-Backbone interact. energy: -0.195 local terms energy: -131.742963 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -633.612531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.612531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.623984 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -200.774 Base-Backbone interact. energy: -0.001 local terms energy: -187.284783 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -611.664241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.664241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.706214 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -189.217 Base-Backbone interact. energy: -0.113 local terms energy: -182.430464 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -613.148815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.148815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203295 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -192.458 Base-Backbone interact. energy: -0.022 local terms energy: -171.162343 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -600.029379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.094389 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -188.102 Base-Backbone interact. energy: -0.045 local terms energy: -175.260247 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -591.634359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713833 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.626 local terms energy: -178.175610 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -583.675047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.994059 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -180.429 Base-Backbone interact. energy: -0.593 local terms energy: -174.398879 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -461.838603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.838603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.115194 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.614 local terms energy: -149.027500 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -370.856246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.856246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.043931 (E_RNA) where: Base-Base interactions energy: -253.957 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.460 local terms energy: -116.626527 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -324.835273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.835273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.119939 (E_RNA) where: Base-Base interactions energy: -210.716 where: short stacking energy: -84.567 Base-Backbone interact. energy: -0.668 local terms energy: -113.736016 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -309.760680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.760680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.232657 (E_RNA) where: Base-Base interactions energy: -205.877 where: short stacking energy: -101.478 Base-Backbone interact. energy: 0.723 local terms energy: -105.078321 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -631.779385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.779385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.810906 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -194.019 Base-Backbone interact. energy: -0.415 local terms energy: -189.352919 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -605.631652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.631652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050022 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -181.794 Base-Backbone interact. energy: -0.370 local terms energy: -171.422150 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -610.076113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.088215 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -179.471 Base-Backbone interact. energy: -1.387 local terms energy: -176.558237 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -601.829040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.829040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829040 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -184.779 Base-Backbone interact. energy: -0.347 local terms energy: -169.885057 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -594.425145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518628 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.864 local terms energy: -172.004113 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -578.817818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947186 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -177.196 Base-Backbone interact. energy: -0.808 local terms energy: -169.420703 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -473.064433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.309949 (E_RNA) where: Base-Base interactions energy: -325.173 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.951 local terms energy: -147.186245 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -361.103862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.103862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.419924 (E_RNA) where: Base-Base interactions energy: -223.449 where: short stacking energy: -105.463 Base-Backbone interact. energy: -1.103 local terms energy: -136.868400 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -352.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.213377 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.068 local terms energy: -120.019697 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -306.844970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.844970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.029316 (E_RNA) where: Base-Base interactions energy: -194.339 where: short stacking energy: -96.748 Base-Backbone interact. energy: -0.710 local terms energy: -111.980017 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -648.780486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.780486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.960601 (E_RNA) where: Base-Base interactions energy: -452.890 where: short stacking energy: -198.126 Base-Backbone interact. energy: -0.061 local terms energy: -196.010358 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -54.618 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -616.403503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.403503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.480059 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -191.820 Base-Backbone interact. energy: 0.927 local terms energy: -185.963720 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -603.365707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486701 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -180.822 Base-Backbone interact. energy: -0.018 local terms energy: -189.774642 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -613.012756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.012756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.096285 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -193.400 Base-Backbone interact. energy: -0.034 local terms energy: -175.462914 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -596.028582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313392 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -186.953 Base-Backbone interact. energy: -0.015 local terms energy: -177.387100 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -581.770515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084488 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -180.578 Base-Backbone interact. energy: -0.146 local terms energy: -168.936476 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -484.591479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.591479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743352 (E_RNA) where: Base-Base interactions energy: -329.590 where: short stacking energy: -153.694 Base-Backbone interact. energy: -1.039 local terms energy: -154.114642 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -364.406806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.406806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.538859 (E_RNA) where: Base-Base interactions energy: -234.563 where: short stacking energy: -117.033 Base-Backbone interact. energy: -1.025 local terms energy: -128.951508 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -352.135609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.210036 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -119.857 Base-Backbone interact. energy: 0.199 local terms energy: -117.766274 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -324.777880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.777880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212941 (E_RNA) where: Base-Base interactions energy: -202.180 where: short stacking energy: -84.073 Base-Backbone interact. energy: 0.368 local terms energy: -123.400732 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -629.623122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.623122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.726304 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -201.300 Base-Backbone interact. energy: -0.976 local terms energy: -184.760481 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -615.452378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.452378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.520118 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -184.557 Base-Backbone interact. energy: -0.008 local terms energy: -189.796578 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -610.266737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.266737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304588 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -185.533 Base-Backbone interact. energy: -0.189 local terms energy: -178.331474 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -615.319659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.319659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.326509 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -200.056 Base-Backbone interact. energy: -0.393 local terms energy: -178.237730 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -586.534415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708533 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.284 local terms energy: -175.634123 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -582.487771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599559 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -187.021 Base-Backbone interact. energy: -0.216 local terms energy: -170.030228 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -455.269226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.269226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541665 (E_RNA) where: Base-Base interactions energy: -302.816 where: short stacking energy: -133.127 Base-Backbone interact. energy: -0.535 local terms energy: -152.191261 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -373.534293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.534293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.683885 (E_RNA) where: Base-Base interactions energy: -229.876 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.150 local terms energy: -143.658155 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -362.959816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.959816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.996710 (E_RNA) where: Base-Base interactions energy: -230.515 where: short stacking energy: -112.598 Base-Backbone interact. energy: 0.320 local terms energy: -132.802001 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -324.610764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.610764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.880970 (E_RNA) where: Base-Base interactions energy: -198.490 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.123 local terms energy: -127.267304 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -27.211 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -625.909985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.909985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.094617 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -182.069 Base-Backbone interact. energy: -0.395 local terms energy: -197.381582 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -613.890510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126376 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -182.042 Base-Backbone interact. energy: -1.502 local terms energy: -180.193055 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -608.061644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.061644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162142 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -191.650 Base-Backbone interact. energy: -0.532 local terms energy: -179.347680 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -608.688134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.688134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.789227 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -189.510 Base-Backbone interact. energy: -0.223 local terms energy: -176.227063 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -592.320724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512319 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -184.613 Base-Backbone interact. energy: -2.486 local terms energy: -170.527261 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.528261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592520 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -174.703 Base-Backbone interact. energy: 1.912 local terms energy: -163.174031 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -420.813808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.813808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.900006 (E_RNA) where: Base-Base interactions energy: -271.545 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.626 local terms energy: -148.728797 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -357.153767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.153767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.196934 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.128 local terms energy: -125.994963 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -360.808589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.808589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.111503 (E_RNA) where: Base-Base interactions energy: -228.746 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.429 local terms energy: -131.936291 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -312.369580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.369580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.801541 (E_RNA) where: Base-Base interactions energy: -199.419 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.279 local terms energy: -113.103411 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -634.844094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.844094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.875129 (E_RNA) where: Base-Base interactions energy: -451.620 where: short stacking energy: -196.993 Base-Backbone interact. energy: -0.296 local terms energy: -182.959265 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -616.267123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.267123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.390593 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -192.214 Base-Backbone interact. energy: -0.472 local terms energy: -177.559793 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -608.725790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.725790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.951084 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -198.669 Base-Backbone interact. energy: -0.506 local terms energy: -173.899695 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -612.988692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.988692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.252623 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -186.625 Base-Backbone interact. energy: -0.591 local terms energy: -182.147055 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -579.600270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.779405 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -184.059 Base-Backbone interact. energy: -0.125 local terms energy: -168.150260 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -597.229981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.297483 (E_RNA) where: Base-Base interactions energy: -415.067 where: short stacking energy: -185.497 Base-Backbone interact. energy: -0.204 local terms energy: -182.026900 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -404.162141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.162141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.392861 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -133.869 Base-Backbone interact. energy: 2.152 local terms energy: -132.035690 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -371.986791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.986791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.593509 (E_RNA) where: Base-Base interactions energy: -243.101 where: short stacking energy: -128.777 Base-Backbone interact. energy: 0.286 local terms energy: -129.777599 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -342.138213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.138213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.491204 (E_RNA) where: Base-Base interactions energy: -201.916 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.286 local terms energy: -140.289003 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -323.519369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.519369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.538700 (E_RNA) where: Base-Base interactions energy: -215.902 where: short stacking energy: -96.136 Base-Backbone interact. energy: -0.596 local terms energy: -107.040365 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -629.779039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.779039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.923478 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -201.599 Base-Backbone interact. energy: 0.206 local terms energy: -187.592364 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -628.973155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.973155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.074695 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -198.167 Base-Backbone interact. energy: -0.015 local terms energy: -185.498589 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -603.543566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622885 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -185.240 Base-Backbone interact. energy: -0.522 local terms energy: -181.611353 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -588.480774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615096 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -190.400 Base-Backbone interact. energy: 3.677 local terms energy: -178.288007 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -594.850603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189828 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -184.168 Base-Backbone interact. energy: -0.003 local terms energy: -170.811183 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -577.145306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435776 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -176.720 Base-Backbone interact. energy: -1.396 local terms energy: -174.910694 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -455.224094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.224094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330539 (E_RNA) where: Base-Base interactions energy: -297.619 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.576 local terms energy: -157.135540 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -361.868033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.868033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.973139 (E_RNA) where: Base-Base interactions energy: -222.896 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.038 local terms energy: -139.038868 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -332.341123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.341123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.447276 (E_RNA) where: Base-Base interactions energy: -207.774 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.474 local terms energy: -124.200068 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -324.806521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.806521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.009531 (E_RNA) where: Base-Base interactions energy: -193.873 where: short stacking energy: -91.578 Base-Backbone interact. energy: 0.180 local terms energy: -131.317022 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -629.859288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.859288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.886447 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -200.463 Base-Backbone interact. energy: -0.164 local terms energy: -186.132620 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -623.987793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.987793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.068131 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -197.925 Base-Backbone interact. energy: -0.294 local terms energy: -185.439932 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -614.604933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.604933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.871708 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -190.265 Base-Backbone interact. energy: -0.386 local terms energy: -177.950118 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.385952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460188 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -188.488 Base-Backbone interact. energy: -0.283 local terms energy: -170.097028 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -597.828297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027382 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -197.246 Base-Backbone interact. energy: -0.794 local terms energy: -158.290526 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -558.955363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716486 (E_RNA) where: Base-Base interactions energy: -397.278 where: short stacking energy: -177.171 Base-Backbone interact. energy: -1.064 local terms energy: -161.374682 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -48.407 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: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -449.472621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.472621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472621 (E_RNA) where: Base-Base interactions energy: -301.501 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.110 local terms energy: -147.862554 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -339.857669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.857669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.942601 (E_RNA) where: Base-Base interactions energy: -201.876 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.055 local terms energy: -138.011756 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -356.681650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.681650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.842055 (E_RNA) where: Base-Base interactions energy: -229.451 where: short stacking energy: -122.119 Base-Backbone interact. energy: 4.048 local terms energy: -131.439036 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -306.095616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.095616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.317805 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -106.070 Base-Backbone interact. energy: 0.708 local terms energy: -109.072638 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -633.709119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.709119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.054546 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -194.384 Base-Backbone interact. energy: -1.663 local terms energy: -188.413676 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -628.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.692833 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -188.351 Base-Backbone interact. energy: -0.248 local terms energy: -185.701356 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -623.959999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.959999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.002961 (E_RNA) where: Base-Base interactions energy: -445.478 where: short stacking energy: -200.263 Base-Backbone interact. energy: -0.763 local terms energy: -177.761806 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -613.831889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.984807 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -189.662 Base-Backbone interact. energy: -0.543 local terms energy: -181.078229 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -582.674993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741506 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.871 local terms energy: -174.352133 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -561.904168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946798 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.251 local terms energy: -158.552016 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -475.968909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.968909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.156434 (E_RNA) where: Base-Base interactions energy: -320.830 where: short stacking energy: -145.808 Base-Backbone interact. energy: 1.911 local terms energy: -157.236990 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -367.047347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.047347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.169932 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -98.700 Base-Backbone interact. energy: -0.787 local terms energy: -119.990613 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -355.192845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.472401 (E_RNA) where: Base-Base interactions energy: -212.146 where: short stacking energy: -106.125 Base-Backbone interact. energy: -1.684 local terms energy: -141.642194 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -295.123771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.123771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.373079 (E_RNA) where: Base-Base interactions energy: -182.747 where: short stacking energy: -98.058 Base-Backbone interact. energy: -1.220 local terms energy: -111.405633 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -629.992015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.992015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.291385 (E_RNA) where: Base-Base interactions energy: -444.557 where: short stacking energy: -194.675 Base-Backbone interact. energy: -0.011 local terms energy: -185.723046 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -618.008047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.008047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.090184 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -190.927 Base-Backbone interact. energy: -0.568 local terms energy: -178.938571 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -618.518196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.518196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.642662 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -192.519 Base-Backbone interact. energy: -0.120 local terms energy: -176.636842 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -614.132931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.132931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.238789 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -194.704 Base-Backbone interact. energy: -0.457 local terms energy: -187.366708 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -570.713921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713921 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.862 local terms energy: -156.435694 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -587.873940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961062 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -183.120 Base-Backbone interact. energy: -0.010 local terms energy: -170.007890 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -468.683887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.683887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.756844 (E_RNA) where: Base-Base interactions energy: -302.121 where: short stacking energy: -134.100 Base-Backbone interact. energy: 0.036 local terms energy: -166.672387 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -357.957571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.957571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.161251 (E_RNA) where: Base-Base interactions energy: -237.539 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.514 local terms energy: -120.108761 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -364.275347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.275347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.407192 (E_RNA) where: Base-Base interactions energy: -220.342 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.771 local terms energy: -143.294792 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -322.554728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.554728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.658279 (E_RNA) where: Base-Base interactions energy: -222.989 where: short stacking energy: -101.349 Base-Backbone interact. energy: -0.806 local terms energy: -102.863486 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 4.104 (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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -627.630744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.630744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.699930 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -194.102 Base-Backbone interact. energy: -0.537 local terms energy: -183.940420 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -616.903246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.903246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.934060 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -196.383 Base-Backbone interact. energy: -0.635 local terms energy: -182.578448 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -613.836574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.836574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.908128 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -187.440 Base-Backbone interact. energy: -0.844 local terms energy: -176.929793 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -599.468418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578844 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -181.954 Base-Backbone interact. energy: -0.541 local terms energy: -175.302829 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -600.752507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894806 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -182.785 Base-Backbone interact. energy: -1.056 local terms energy: -176.438316 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -589.531591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676734 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.579 local terms energy: -176.691574 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -490.784899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.784899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.955825 (E_RNA) where: Base-Base interactions energy: -330.382 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.654 local terms energy: -159.919262 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -360.827272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.827272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.336706 (E_RNA) where: Base-Base interactions energy: -234.535 where: short stacking energy: -121.914 Base-Backbone interact. energy: 1.498 local terms energy: -128.300354 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -363.847749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.847749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.903103 (E_RNA) where: Base-Base interactions energy: -235.539 where: short stacking energy: -110.126 Base-Backbone interact. energy: -0.383 local terms energy: -127.981004 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -315.786382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.786382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.497014 (E_RNA) where: Base-Base interactions energy: -183.947 where: short stacking energy: -94.066 Base-Backbone interact. energy: -1.512 local terms energy: -131.038451 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -620.848971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.848971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008862 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -194.830 Base-Backbone interact. energy: -0.282 local terms energy: -186.570727 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -619.876689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.876689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.951383 (E_RNA) where: Base-Base interactions energy: -448.961 where: short stacking energy: -193.188 Base-Backbone interact. energy: -0.049 local terms energy: -170.942078 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -610.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166108 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -193.727 Base-Backbone interact. energy: -0.933 local terms energy: -172.659060 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -603.007774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.017085 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -188.482 Base-Backbone interact. energy: -0.005 local terms energy: -167.082512 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -600.922586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.922586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092240 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -184.975 Base-Backbone interact. energy: -1.502 local terms energy: -176.072877 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -592.577135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762215 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -188.684 Base-Backbone interact. energy: 0.235 local terms energy: -183.994144 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724564 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -142.533 Base-Backbone interact. energy: -0.202 local terms energy: -153.664222 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -330.904378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.904378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.043696 (E_RNA) where: Base-Base interactions energy: -197.625 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.773 local terms energy: -132.646038 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -336.334502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.547954 (E_RNA) where: Base-Base interactions energy: -210.897 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.197 local terms energy: -125.453114 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -330.799786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.799786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.900988 (E_RNA) where: Base-Base interactions energy: -216.379 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.967 local terms energy: -113.554534 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -630.864949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.864949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.896220 (E_RNA) where: Base-Base interactions energy: -449.334 where: short stacking energy: -210.698 Base-Backbone interact. energy: -0.023 local terms energy: -181.539924 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -628.441195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.441195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.441195 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -197.800 Base-Backbone interact. energy: -0.297 local terms energy: -180.461572 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -617.907322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.907322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.174856 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -196.860 Base-Backbone interact. energy: -1.463 local terms energy: -181.430453 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -614.929564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.929564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.032999 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -189.129 Base-Backbone interact. energy: -0.047 local terms energy: -183.274069 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -54.866 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -598.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576960 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -187.361 Base-Backbone interact. energy: -0.005 local terms energy: -164.644842 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -576.998681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134934 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.655 local terms energy: -181.010482 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -477.871423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.871423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.013149 (E_RNA) where: Base-Base interactions energy: -333.070 where: short stacking energy: -140.601 Base-Backbone interact. energy: -1.783 local terms energy: -143.160726 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -321.071542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.071542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.223504 (E_RNA) where: Base-Base interactions energy: -201.908 where: short stacking energy: -101.510 Base-Backbone interact. energy: -2.043 local terms energy: -117.272754 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -358.912669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.912669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.286087 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.295 local terms energy: -130.122332 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -299.796363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.796363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.942888 (E_RNA) where: Base-Base interactions energy: -174.226 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.608 local terms energy: -125.108879 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -637.152205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.152205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.183831 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -200.413 Base-Backbone interact. energy: -0.001 local terms energy: -195.678134 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -624.507164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.507164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.683528 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -194.710 Base-Backbone interact. energy: -0.265 local terms energy: -186.669562 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -608.903017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.960981 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -190.284 Base-Backbone interact. energy: -0.894 local terms energy: -183.252051 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -601.573203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.573203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576672 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -191.641 Base-Backbone interact. energy: -0.902 local terms energy: -164.879733 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -600.091643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.179767 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -193.683 Base-Backbone interact. energy: -0.218 local terms energy: -171.200897 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -599.991743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031435 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -181.939 Base-Backbone interact. energy: -0.011 local terms energy: -179.719969 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -467.061672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.324981 (E_RNA) where: Base-Base interactions energy: -316.024 where: short stacking energy: -136.037 Base-Backbone interact. energy: 0.539 local terms energy: -151.840204 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -331.440436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.440436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.740714 (E_RNA) where: Base-Base interactions energy: -215.644 where: short stacking energy: -98.402 Base-Backbone interact. energy: 0.822 local terms energy: -116.918575 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -317.074119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.074119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.381343 (E_RNA) where: Base-Base interactions energy: -198.877 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.262 local terms energy: -118.241999 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -292.166056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.166056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.322032 (E_RNA) where: Base-Base interactions energy: -193.810 where: short stacking energy: -100.471 Base-Backbone interact. energy: -1.157 local terms energy: -97.354689 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -631.010068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.010068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.114489 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -200.432 Base-Backbone interact. energy: -0.003 local terms energy: -185.011578 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -626.122341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.122341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.318371 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -195.928 Base-Backbone interact. energy: -0.016 local terms energy: -190.316124 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -619.291038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.291038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.479281 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -194.115 Base-Backbone interact. energy: -0.861 local terms energy: -189.462443 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -603.280957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326961 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -189.598 Base-Backbone interact. energy: -0.721 local terms energy: -172.136877 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -582.064681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477900 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.574 local terms energy: -172.279036 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -582.268935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400196 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -180.344 Base-Backbone interact. energy: -0.008 local terms energy: -177.386706 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -453.609484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.609484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.812752 (E_RNA) where: Base-Base interactions energy: -303.042 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.557 local terms energy: -150.213732 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -346.175521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.175521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.270060 (E_RNA) where: Base-Base interactions energy: -221.819 where: short stacking energy: -103.010 Base-Backbone interact. energy: 0.003 local terms energy: -124.454362 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -326.915947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.915947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.190079 (E_RNA) where: Base-Base interactions energy: -203.696 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.702 local terms energy: -122.792409 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -298.533851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.533851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.773492 (E_RNA) where: Base-Base interactions energy: -192.628 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.495 local terms energy: -105.650216 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -633.106490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.106490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.149910 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -188.831 Base-Backbone interact. energy: -0.576 local terms energy: -188.385703 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -624.316810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.316810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.601285 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -194.765 Base-Backbone interact. energy: -0.180 local terms energy: -189.974877 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -618.771016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.771016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.965366 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -190.267 Base-Backbone interact. energy: -0.001 local terms energy: -175.539005 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -605.973416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.976297 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -179.958 Base-Backbone interact. energy: -0.153 local terms energy: -177.414976 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -591.863905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.863905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979743 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -189.426 Base-Backbone interact. energy: -0.699 local terms energy: -174.342968 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -576.616774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776398 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -171.020 Base-Backbone interact. energy: 0.138 local terms energy: -170.728494 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -459.807310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.807310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.889923 (E_RNA) where: Base-Base interactions energy: -310.379 where: short stacking energy: -136.919 Base-Backbone interact. energy: 1.048 local terms energy: -150.558991 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -358.656572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.656572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.670569 (E_RNA) where: Base-Base interactions energy: -227.450 where: short stacking energy: -112.313 Base-Backbone interact. energy: 2.598 local terms energy: -133.818970 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -342.631603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.631603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.020244 (E_RNA) where: Base-Base interactions energy: -209.613 where: short stacking energy: -98.334 Base-Backbone interact. energy: -0.756 local terms energy: -132.651289 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -294.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.710056 (E_RNA) where: Base-Base interactions energy: -183.456 where: short stacking energy: -89.870 Base-Backbone interact. energy: -1.473 local terms energy: -109.780557 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -627.438413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.438413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.495219 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -201.554 Base-Backbone interact. energy: -0.507 local terms energy: -187.269565 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -618.137974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.137974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.241726 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -194.302 Base-Backbone interact. energy: -0.011 local terms energy: -173.457253 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -614.060207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.281929 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -192.098 Base-Backbone interact. energy: -0.011 local terms energy: -183.209381 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -603.243522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.243522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401896 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.020 local terms energy: -171.240982 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -591.368541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.654886 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -184.503 Base-Backbone interact. energy: -0.895 local terms energy: -166.537208 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -572.313932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.745842 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.147 local terms energy: -148.873649 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -459.329047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.329047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.049162 (E_RNA) where: Base-Base interactions energy: -314.227 where: short stacking energy: -143.644 Base-Backbone interact. energy: -1.100 local terms energy: -144.721957 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.720 (S_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: 409 Temperature: 1.250000 Total energy: -362.103523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.103523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.319896 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -109.489 Base-Backbone interact. energy: 3.749 local terms energy: -135.783464 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -355.644641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.644641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.873634 (E_RNA) where: Base-Base interactions energy: -209.299 where: short stacking energy: -111.234 Base-Backbone interact. energy: 0.240 local terms energy: -146.814268 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -304.837287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.837287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.063923 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.459 local terms energy: -110.020883 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -629.913427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.913427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.998745 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -197.730 Base-Backbone interact. energy: -0.070 local terms energy: -181.149684 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -625.338584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.338584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.361641 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -196.302 Base-Backbone interact. energy: -0.996 local terms energy: -178.966442 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -54.991 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -612.394008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.517688 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -195.117 Base-Backbone interact. energy: 0.649 local terms energy: -193.354377 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -601.945206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011527 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -178.984 Base-Backbone interact. energy: -0.919 local terms energy: -184.732471 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -589.310473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.310473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732036 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -189.613 Base-Backbone interact. energy: -0.722 local terms energy: -168.265888 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -570.124358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.358245 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -178.419 Base-Backbone interact. energy: -0.204 local terms energy: -164.468141 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -446.535613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.535613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.101743 (E_RNA) where: Base-Base interactions energy: -302.037 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.975 local terms energy: -144.089300 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -366.362608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.611140 (E_RNA) where: Base-Base interactions energy: -224.561 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.500 local terms energy: -141.550142 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -335.270518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.270518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398315 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -92.404 Base-Backbone interact. energy: -1.683 local terms energy: -126.377990 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -351.626387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.626387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.865467 (E_RNA) where: Base-Base interactions energy: -226.170 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.081 local terms energy: -125.614518 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -637.280735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.280735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.305870 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -194.629 Base-Backbone interact. energy: -0.217 local terms energy: -184.389643 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -627.657986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.657986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.742888 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -195.632 Base-Backbone interact. energy: -1.265 local terms energy: -181.522151 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -606.318018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.318018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.389837 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -187.374 Base-Backbone interact. energy: -0.122 local terms energy: -178.202448 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -601.505599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.505599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638290 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -186.070 Base-Backbone interact. energy: 0.085 local terms energy: -175.092247 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -598.715147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925401 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -182.883 Base-Backbone interact. energy: 0.190 local terms energy: -193.566382 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -577.983663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305758 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -185.910 Base-Backbone interact. energy: -0.522 local terms energy: -170.772757 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -465.598924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.598924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695809 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.500 local terms energy: -137.957660 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -370.045748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.045748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.182362 (E_RNA) where: Base-Base interactions energy: -244.387 where: short stacking energy: -116.648 Base-Backbone interact. energy: -1.156 local terms energy: -124.639877 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -326.915874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.915874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.077572 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -105.757 Base-Backbone interact. energy: -0.449 local terms energy: -126.912064 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -334.201428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475649 (E_RNA) where: Base-Base interactions energy: -206.176 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.494 local terms energy: -127.805599 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -640.631518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.631518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.740648 (E_RNA) where: Base-Base interactions energy: -452.355 where: short stacking energy: -202.578 Base-Backbone interact. energy: -0.577 local terms energy: -187.808522 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -55.530 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -630.257022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.257022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.379235 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -193.933 Base-Backbone interact. energy: -0.525 local terms energy: -182.166804 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -616.991154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.991154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.032169 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -192.141 Base-Backbone interact. energy: -0.020 local terms energy: -189.700124 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -603.560696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.560696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.755366 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -180.340 Base-Backbone interact. energy: -0.476 local terms energy: -173.625331 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -595.296819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.385578 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -181.643 Base-Backbone interact. energy: -0.294 local terms energy: -188.814808 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -584.746410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941164 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -184.426 Base-Backbone interact. energy: -0.916 local terms energy: -169.566999 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -464.031517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.031517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.142864 (E_RNA) where: Base-Base interactions energy: -314.434 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.177 local terms energy: -149.531987 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -346.847714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.847714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.948244 (E_RNA) where: Base-Base interactions energy: -235.946 where: short stacking energy: -103.015 Base-Backbone interact. energy: 0.245 local terms energy: -111.246790 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -335.215917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.215917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.479065 (E_RNA) where: Base-Base interactions energy: -206.310 where: short stacking energy: -104.142 Base-Backbone interact. energy: -1.099 local terms energy: -128.069647 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -317.013704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.013704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.137357 (E_RNA) where: Base-Base interactions energy: -204.799 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.240 local terms energy: -112.098039 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -623.903173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.903173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.903173 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -195.774 Base-Backbone interact. energy: -0.111 local terms energy: -185.903988 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -619.666891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.666891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.676798 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.219 local terms energy: -180.819921 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -616.320038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.320038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.367281 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -186.243 Base-Backbone interact. energy: -0.221 local terms energy: -193.236951 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -610.086998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.086998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.162755 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -183.699 Base-Backbone interact. energy: -1.034 local terms energy: -169.218747 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -598.961564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101613 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -182.870 Base-Backbone interact. energy: -0.291 local terms energy: -185.015927 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.139823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331811 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -182.090 Base-Backbone interact. energy: -0.641 local terms energy: -174.222318 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -457.074122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.074122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.297104 (E_RNA) where: Base-Base interactions energy: -315.914 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.925 local terms energy: -140.458228 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -359.177450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.177450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.709499 (E_RNA) where: Base-Base interactions energy: -237.078 where: short stacking energy: -107.820 Base-Backbone interact. energy: -0.236 local terms energy: -122.395960 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -322.859790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.859790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.106213 (E_RNA) where: Base-Base interactions energy: -196.979 where: short stacking energy: -101.792 Base-Backbone interact. energy: 0.302 local terms energy: -126.428942 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -309.260538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.260538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.078886 (E_RNA) where: Base-Base interactions energy: -181.954 where: short stacking energy: -101.077 Base-Backbone interact. energy: 3.248 local terms energy: -131.372842 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -626.492558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.492558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.515709 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -195.085 Base-Backbone interact. energy: -1.448 local terms energy: -189.426457 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -612.444330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.444330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642959 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -195.169 Base-Backbone interact. energy: -0.189 local terms energy: -182.250638 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -623.249225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.249225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.488177 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -188.515 Base-Backbone interact. energy: -1.635 local terms energy: -193.660025 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -591.208297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316746 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -182.021 Base-Backbone interact. energy: -0.153 local terms energy: -165.445428 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -598.749659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926125 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.023 local terms energy: -182.097206 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -591.470871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.470871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538304 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -194.615 Base-Backbone interact. energy: -0.157 local terms energy: -172.835075 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -469.824883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.824883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.870917 (E_RNA) where: Base-Base interactions energy: -314.383 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.167 local terms energy: -155.321003 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -367.175330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.463542 (E_RNA) where: Base-Base interactions energy: -237.689 where: short stacking energy: -106.401 Base-Backbone interact. energy: 0.278 local terms energy: -130.052681 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -407.266566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.266566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.766054 (E_RNA) where: Base-Base interactions energy: -268.583 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.692 local terms energy: -138.491718 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -308.701579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.701579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.094729 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.174 local terms energy: -110.485433 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -637.234750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.234750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.520528 (E_RNA) where: Base-Base interactions energy: -451.245 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.052 local terms energy: -186.223366 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -631.163332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.163332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.231212 (E_RNA) where: Base-Base interactions energy: -450.753 where: short stacking energy: -199.835 Base-Backbone interact. energy: -0.506 local terms energy: -179.972175 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -626.568878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.568878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.595297 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -192.366 Base-Backbone interact. energy: -0.616 local terms energy: -185.409952 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -594.373723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381461 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -186.739 Base-Backbone interact. energy: -0.506 local terms energy: -168.140369 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -604.387214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457272 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -187.406 Base-Backbone interact. energy: -0.222 local terms energy: -180.369138 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -576.885552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.885552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.030960 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.089 local terms energy: -169.272228 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -506.405786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.405786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632302 (E_RNA) where: Base-Base interactions energy: -341.735 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.994 local terms energy: -163.903414 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -390.733354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.733354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.136438 (E_RNA) where: Base-Base interactions energy: -246.147 where: short stacking energy: -112.478 Base-Backbone interact. energy: 0.945 local terms energy: -145.934489 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -370.843303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.843303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.662983 (E_RNA) where: Base-Base interactions energy: -245.237 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.097 local terms energy: -126.329327 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -310.683209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.683209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.094630 (E_RNA) where: Base-Base interactions energy: -192.946 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.444 local terms energy: -117.704971 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -632.772826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.772826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.930532 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -194.198 Base-Backbone interact. energy: -0.993 local terms energy: -192.315957 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -625.912931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.912931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.002444 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -193.687 Base-Backbone interact. energy: -0.009 local terms energy: -187.824502 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -616.633299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.633299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.756523 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -193.905 Base-Backbone interact. energy: -0.276 local terms energy: -182.088714 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -592.778537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859235 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -190.906 Base-Backbone interact. energy: -0.253 local terms energy: -174.905200 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -582.495240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608017 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.004 local terms energy: -167.672150 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -574.645303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645303 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -176.988 Base-Backbone interact. energy: -0.353 local terms energy: -173.219653 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -478.627651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.627651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.132297 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.085 local terms energy: -151.136066 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -430.762231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.762231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.802708 (E_RNA) where: Base-Base interactions energy: -282.201 where: short stacking energy: -127.199 Base-Backbone interact. energy: 0.102 local terms energy: -148.703252 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -306.395056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.395056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.737423 (E_RNA) where: Base-Base interactions energy: -195.282 where: short stacking energy: -100.403 Base-Backbone interact. energy: 1.148 local terms energy: -112.603599 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -346.461355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.461355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.551188 (E_RNA) where: Base-Base interactions energy: -213.611 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.680 local terms energy: -132.260039 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -636.172481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.172481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.216796 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -193.502 Base-Backbone interact. energy: -0.072 local terms energy: -196.662238 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -631.036733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.036733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.131910 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -198.118 Base-Backbone interact. energy: -0.838 local terms energy: -186.465118 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -620.390183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.390183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.440635 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -195.719 Base-Backbone interact. energy: -0.948 local terms energy: -180.936626 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -591.872349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989917 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.289 local terms energy: -181.203592 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -569.030692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712541 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -180.790 Base-Backbone interact. energy: -0.200 local terms energy: -174.202169 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -573.502392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649180 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -183.491 Base-Backbone interact. energy: -0.030 local terms energy: -153.852232 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -425.122469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.122469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.192473 (E_RNA) where: Base-Base interactions energy: -277.429 where: short stacking energy: -123.424 Base-Backbone interact. energy: 0.071 local terms energy: -147.834257 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -437.049588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.049588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.663003 (E_RNA) where: Base-Base interactions energy: -300.278 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.347 local terms energy: -137.037576 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -343.938022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.938022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.259809 (E_RNA) where: Base-Base interactions energy: -229.096 where: short stacking energy: -98.933 Base-Backbone interact. energy: 0.346 local terms energy: -115.509822 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -381.946816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.946816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.623960 (E_RNA) where: Base-Base interactions energy: -256.083 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.581 local terms energy: -125.960121 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -633.684077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.684077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.748075 (E_RNA) where: Base-Base interactions energy: -451.771 where: short stacking energy: -199.212 Base-Backbone interact. energy: -0.245 local terms energy: -181.731672 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -627.454267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.454267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.490554 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -193.058 Base-Backbone interact. energy: -0.157 local terms energy: -187.824679 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -626.615902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.615902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.730259 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -198.021 Base-Backbone interact. energy: 0.554 local terms energy: -183.108522 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -599.415137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568769 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -185.319 Base-Backbone interact. energy: -0.304 local terms energy: -173.796366 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -588.519006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.519006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629089 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -180.786 Base-Backbone interact. energy: -2.411 local terms energy: -176.633312 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -55.613 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -542.837272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.837272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.889981 (E_RNA) where: Base-Base interactions energy: -373.445 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.195 local terms energy: -169.249966 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -438.986270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.986270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.040833 (E_RNA) where: Base-Base interactions energy: -292.238 where: short stacking energy: -139.742 Base-Backbone interact. energy: -1.117 local terms energy: -145.686271 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -442.088995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.088995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.567053 (E_RNA) where: Base-Base interactions energy: -297.329 where: short stacking energy: -129.145 Base-Backbone interact. energy: -0.350 local terms energy: -144.887742 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -388.572147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.661501 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -130.350 Base-Backbone interact. energy: -0.616 local terms energy: -133.340851 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -312.427671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.427671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.770322 (E_RNA) where: Base-Base interactions energy: -194.269 where: short stacking energy: -94.255 Base-Backbone interact. energy: 1.727 local terms energy: -122.228059 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -636.048635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.048635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.158638 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.004 local terms energy: -191.824281 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -617.908951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.908951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.970803 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -194.704 Base-Backbone interact. energy: 1.201 local terms energy: -188.366725 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -606.432919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.572282 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -189.314 Base-Backbone interact. energy: -0.309 local terms energy: -175.543258 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -616.682071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.682071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.834135 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -191.589 Base-Backbone interact. energy: 1.109 local terms energy: -186.469601 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -586.637141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.637141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.956032 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -183.945 Base-Backbone interact. energy: -0.035 local terms energy: -181.549857 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -536.288100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314299 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.792 local terms energy: -165.862231 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -447.021507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.021507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.061216 (E_RNA) where: Base-Base interactions energy: -303.579 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.021 local terms energy: -143.461511 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -434.372925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.372925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.005581 (E_RNA) where: Base-Base interactions energy: -284.991 where: short stacking energy: -140.901 Base-Backbone interact. energy: -1.639 local terms energy: -148.375739 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -433.764400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.764400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.767687 (E_RNA) where: Base-Base interactions energy: -284.746 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.754 local terms energy: -148.267604 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -322.692604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.692604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.720068 (E_RNA) where: Base-Base interactions energy: -209.705 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.851 local terms energy: -112.164383 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -627.326233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.326233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.630690 (E_RNA) where: Base-Base interactions energy: -446.621 where: short stacking energy: -203.653 Base-Backbone interact. energy: -1.105 local terms energy: -179.904737 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -615.393432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.393432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.562490 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -189.829 Base-Backbone interact. energy: -0.421 local terms energy: -187.764011 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -617.929409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.929409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.959197 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -194.606 Base-Backbone interact. energy: -0.042 local terms energy: -184.639155 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -601.873112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940364 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -189.534 Base-Backbone interact. energy: 0.478 local terms energy: -174.356697 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -573.065562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.382548 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -180.917 Base-Backbone interact. energy: -0.978 local terms energy: -160.864516 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -537.729168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837211 (E_RNA) where: Base-Base interactions energy: -374.268 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.278 local terms energy: -163.290351 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -441.538457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.538457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.719385 (E_RNA) where: Base-Base interactions energy: -299.180 where: short stacking energy: -131.888 Base-Backbone interact. energy: -2.628 local terms energy: -139.911241 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -434.759868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.759868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.922690 (E_RNA) where: Base-Base interactions energy: -291.732 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.777 local terms energy: -142.412795 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -402.436301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.436301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.742867 (E_RNA) where: Base-Base interactions energy: -278.160 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.501 local terms energy: -124.081505 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -299.524377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.524377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.564213 (E_RNA) where: Base-Base interactions energy: -176.502 where: short stacking energy: -79.343 Base-Backbone interact. energy: -1.078 local terms energy: -121.984221 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -634.745919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.745919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.776355 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -194.764 Base-Backbone interact. energy: -0.243 local terms energy: -200.709419 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -615.579009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.579009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.633602 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -186.304 Base-Backbone interact. energy: -0.530 local terms energy: -185.438807 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -619.694097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.694097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.996223 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -193.591 Base-Backbone interact. energy: -0.006 local terms energy: -184.612242 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -586.596173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.596173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632275 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -183.581 Base-Backbone interact. energy: -0.105 local terms energy: -174.606533 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -599.142922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.341469 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -196.374 Base-Backbone interact. energy: 0.321 local terms energy: -169.189781 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -542.790411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.790411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.056786 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.262 local terms energy: -149.950404 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -438.017289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.017289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.017289 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.367 local terms energy: -137.159587 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -437.176543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.176543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.483153 (E_RNA) where: Base-Base interactions energy: -305.779 where: short stacking energy: -134.741 Base-Backbone interact. energy: -2.015 local terms energy: -129.688900 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -399.248954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.248954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.393874 (E_RNA) where: Base-Base interactions energy: -271.886 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.744 local terms energy: -126.764285 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -335.336915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.336915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.630710 (E_RNA) where: Base-Base interactions energy: -217.263 where: short stacking energy: -109.513 Base-Backbone interact. energy: -1.044 local terms energy: -117.323197 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -635.022397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.022397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.130867 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -190.138 Base-Backbone interact. energy: -0.055 local terms energy: -193.587025 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -624.045740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.045740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.176170 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -195.290 Base-Backbone interact. energy: -0.963 local terms energy: -184.477994 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -617.352366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.352366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.448613 (E_RNA) where: Base-Base interactions energy: -427.793 where: short stacking energy: -193.238 Base-Backbone interact. energy: 1.699 local terms energy: -191.354162 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -607.970912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.970912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970912 (E_RNA) where: Base-Base interactions energy: -439.260 where: short stacking energy: -193.459 Base-Backbone interact. energy: -0.498 local terms energy: -168.212457 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -597.907014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.907014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302215 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -178.920 Base-Backbone interact. energy: -0.112 local terms energy: -167.492358 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -571.948232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953499 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.721 local terms energy: -164.323272 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -430.244509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.244509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.396586 (E_RNA) where: Base-Base interactions energy: -292.973 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.090 local terms energy: -137.333104 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -429.206491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.206491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.268433 (E_RNA) where: Base-Base interactions energy: -284.717 where: short stacking energy: -126.523 Base-Backbone interact. energy: 0.062 local terms energy: -144.614169 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -315.403518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.403518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.556264 (E_RNA) where: Base-Base interactions energy: -196.660 where: short stacking energy: -100.322 Base-Backbone interact. energy: 1.554 local terms energy: -120.450839 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -349.988467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.019622 (E_RNA) where: Base-Base interactions energy: -223.382 where: short stacking energy: -95.546 Base-Backbone interact. energy: -0.435 local terms energy: -126.202606 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -624.462600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.462600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.547772 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -199.916 Base-Backbone interact. energy: -0.703 local terms energy: -184.089160 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -621.819863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.819863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.183262 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -188.287 Base-Backbone interact. energy: -0.078 local terms energy: -193.781534 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -610.085958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.306995 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.639 local terms energy: -176.723776 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -613.430680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.687864 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -193.789 Base-Backbone interact. energy: -0.017 local terms energy: -171.041789 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -582.449949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457620 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -177.929 Base-Backbone interact. energy: -0.582 local terms energy: -166.330276 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -580.442055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491733 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -171.031 Base-Backbone interact. energy: -1.392 local terms energy: -166.145832 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -434.952105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.952105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.113245 (E_RNA) where: Base-Base interactions energy: -281.229 where: short stacking energy: -128.983 Base-Backbone interact. energy: -0.406 local terms energy: -153.477571 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -414.087894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.087894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.182667 (E_RNA) where: Base-Base interactions energy: -274.832 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.292 local terms energy: -139.058753 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -370.067710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.067710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.393439 (E_RNA) where: Base-Base interactions energy: -236.121 where: short stacking energy: -108.640 Base-Backbone interact. energy: -2.079 local terms energy: -132.193510 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -354.686585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.686585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.868971 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.327 local terms energy: -125.521626 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -628.352976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.352976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.429424 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -189.503 Base-Backbone interact. energy: -0.302 local terms energy: -191.487390 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -615.619274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.619274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.720389 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -191.745 Base-Backbone interact. energy: -0.034 local terms energy: -189.948960 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -614.439648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.439648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.479592 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -191.599 Base-Backbone interact. energy: -2.613 local terms energy: -183.409262 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -598.533258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.533258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569415 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -187.130 Base-Backbone interact. energy: -0.311 local terms energy: -169.029220 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -598.601611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.638445 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -182.227 Base-Backbone interact. energy: -0.323 local terms energy: -183.979718 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -577.806146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952717 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -184.088 Base-Backbone interact. energy: -0.305 local terms energy: -174.159059 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -415.132734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.132734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.313114 (E_RNA) where: Base-Base interactions energy: -288.175 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.254 local terms energy: -126.884513 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -413.638033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.638033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.718735 (E_RNA) where: Base-Base interactions energy: -283.482 where: short stacking energy: -119.431 Base-Backbone interact. energy: -0.853 local terms energy: -129.383438 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -325.723770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.788866 (E_RNA) where: Base-Base interactions energy: -209.569 where: short stacking energy: -90.714 Base-Backbone interact. energy: -0.182 local terms energy: -116.037576 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -323.087325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.087325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.331093 (E_RNA) where: Base-Base interactions energy: -201.968 where: short stacking energy: -86.773 Base-Backbone interact. energy: 1.742 local terms energy: -123.104774 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -632.993911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.993911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.005300 (E_RNA) where: Base-Base interactions energy: -443.935 where: short stacking energy: -190.530 Base-Backbone interact. energy: -0.082 local terms energy: -188.987529 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -632.484845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.484845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.552227 (E_RNA) where: Base-Base interactions energy: -451.312 where: short stacking energy: -201.304 Base-Backbone interact. energy: -0.476 local terms energy: -180.764515 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -603.202096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229470 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -184.185 Base-Backbone interact. energy: -0.493 local terms energy: -181.549118 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -615.042961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.042961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.094464 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -188.624 Base-Backbone interact. energy: -0.691 local terms energy: -194.765681 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -593.615120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883432 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -193.184 Base-Backbone interact. energy: -0.068 local terms energy: -172.265303 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -578.091050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.091050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142528 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.348 local terms energy: -169.243105 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -419.201737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.201737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.292419 (E_RNA) where: Base-Base interactions energy: -279.839 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.090 local terms energy: -139.362814 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -475.887738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.038251 (E_RNA) where: Base-Base interactions energy: -331.267 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.606 local terms energy: -144.165638 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -341.308248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.308248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.376141 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.427 local terms energy: -122.831130 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -311.903758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.903758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.951742 (E_RNA) where: Base-Base interactions energy: -197.914 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.685 local terms energy: -113.352284 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -630.722575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.722575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.741307 (E_RNA) where: Base-Base interactions energy: -459.326 where: short stacking energy: -203.968 Base-Backbone interact. energy: -0.077 local terms energy: -171.338340 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -625.564571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.564571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.873669 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -192.415 Base-Backbone interact. energy: -0.022 local terms energy: -195.086751 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -607.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281622 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -181.325 Base-Backbone interact. energy: -1.406 local terms energy: -168.169861 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -598.541142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.058651 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -185.876 Base-Backbone interact. energy: -1.114 local terms energy: -170.071191 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -604.081621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104634 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -183.454 Base-Backbone interact. energy: -0.087 local terms energy: -180.571465 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -572.885319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045098 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -177.600 Base-Backbone interact. energy: -0.208 local terms energy: -178.215183 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -471.006428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.006428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.240300 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -141.774 Base-Backbone interact. energy: 1.354 local terms energy: -156.481787 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -385.193477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.193477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.304067 (E_RNA) where: Base-Base interactions energy: -273.174 where: short stacking energy: -133.819 Base-Backbone interact. energy: -1.850 local terms energy: -110.280692 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -345.181655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.181655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.451662 (E_RNA) where: Base-Base interactions energy: -234.082 where: short stacking energy: -115.597 Base-Backbone interact. energy: -0.237 local terms energy: -111.133458 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -316.748579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.748579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875503 (E_RNA) where: Base-Base interactions energy: -201.072 where: short stacking energy: -110.157 Base-Backbone interact. energy: 0.878 local terms energy: -116.681150 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -642.796162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.796162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.796162 (E_RNA) where: Base-Base interactions energy: -452.811 where: short stacking energy: -199.750 Base-Backbone interact. energy: -0.108 local terms energy: -189.877258 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -608.686337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820798 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -191.162 Base-Backbone interact. energy: -0.180 local terms energy: -175.077990 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -617.357912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.357912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.389216 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -193.021 Base-Backbone interact. energy: 0.456 local terms energy: -190.761271 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -604.900722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087483 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -193.303 Base-Backbone interact. energy: -1.006 local terms energy: -171.611128 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -592.019031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020437 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.420 local terms energy: -170.200881 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -598.482841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614241 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -188.528 Base-Backbone interact. energy: -0.610 local terms energy: -176.240560 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -469.984388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.984388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.242058 (E_RNA) where: Base-Base interactions energy: -304.318 where: short stacking energy: -140.251 Base-Backbone interact. energy: -0.002 local terms energy: -165.921811 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -385.756761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.756761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.829714 (E_RNA) where: Base-Base interactions energy: -259.174 where: short stacking energy: -128.495 Base-Backbone interact. energy: -1.406 local terms energy: -125.249400 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -315.692891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.692891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.776885 (E_RNA) where: Base-Base interactions energy: -190.765 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.119 local terms energy: -124.892686 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -340.778157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.778157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.095163 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -111.652 Base-Backbone interact. energy: -1.036 local terms energy: -133.582624 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -628.607538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.607538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.635298 (E_RNA) where: Base-Base interactions energy: -447.853 where: short stacking energy: -202.324 Base-Backbone interact. energy: -0.760 local terms energy: -180.021517 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -609.130802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.130802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217243 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -191.268 Base-Backbone interact. energy: 0.399 local terms energy: -189.129076 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -615.691120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.691120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.791742 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -178.838 Base-Backbone interact. energy: -1.224 local terms energy: -181.555356 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -603.923488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944152 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -186.252 Base-Backbone interact. energy: -0.159 local terms energy: -184.663941 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -590.131889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190669 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -198.555 Base-Backbone interact. energy: -1.449 local terms energy: -174.944732 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -569.314347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.362957 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -183.369 Base-Backbone interact. energy: -0.034 local terms energy: -160.785580 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -463.240702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.240702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.240702 (E_RNA) where: Base-Base interactions energy: -312.194 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.662 local terms energy: -150.384624 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -400.289378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.289378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.405069 (E_RNA) where: Base-Base interactions energy: -264.043 where: short stacking energy: -109.380 Base-Backbone interact. energy: -1.408 local terms energy: -134.954340 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -329.107897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.107897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.790114 (E_RNA) where: Base-Base interactions energy: -209.390 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.588 local terms energy: -119.812016 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -312.604910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.604910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.994247 (E_RNA) where: Base-Base interactions energy: -193.227 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.104 local terms energy: -119.662942 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -631.100091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.100091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.184161 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -181.139 Base-Backbone interact. energy: -0.171 local terms energy: -197.475017 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -619.860534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.860534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.140053 (E_RNA) where: Base-Base interactions energy: -446.883 where: short stacking energy: -192.465 Base-Backbone interact. energy: -0.496 local terms energy: -172.760607 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -600.183682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370249 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -189.215 Base-Backbone interact. energy: -1.373 local terms energy: -172.563094 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -601.439547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.652047 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.014 local terms energy: -176.039427 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -591.251595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288991 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -186.910 Base-Backbone interact. energy: -1.063 local terms energy: -171.336359 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -572.530066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749236 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -189.303 Base-Backbone interact. energy: -0.082 local terms energy: -161.932714 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -510.453571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.453571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541963 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.753 local terms energy: -147.870693 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -409.619908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.619908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.869840 (E_RNA) where: Base-Base interactions energy: -272.732 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.836 local terms energy: -136.301955 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -343.551813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.551813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.071484 (E_RNA) where: Base-Base interactions energy: -233.746 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.200 local terms energy: -110.125114 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -333.851533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.851533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.072913 (E_RNA) where: Base-Base interactions energy: -213.937 where: short stacking energy: -110.202 Base-Backbone interact. energy: 1.692 local terms energy: -121.827202 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -631.801778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.801778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.820160 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -193.335 Base-Backbone interact. energy: -0.125 local terms energy: -189.138781 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -614.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562251 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -192.278 Base-Backbone interact. energy: -0.290 local terms energy: -180.756444 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -609.676303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.676303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812942 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -184.870 Base-Backbone interact. energy: -0.678 local terms energy: -180.054025 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -609.597601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.597601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.722597 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -186.433 Base-Backbone interact. energy: -1.162 local terms energy: -194.454692 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -602.509529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.509529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675921 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -193.621 Base-Backbone interact. energy: -0.368 local terms energy: -174.913700 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -569.976092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136257 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -180.099 Base-Backbone interact. energy: -0.789 local terms energy: -160.656817 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -497.800768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.917308 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.362 local terms energy: -139.898877 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -418.622917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.622917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.018649 (E_RNA) where: Base-Base interactions energy: -282.049 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.323 local terms energy: -136.646586 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -331.552863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.552863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.999801 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -112.773 Base-Backbone interact. energy: 1.166 local terms energy: -115.044227 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -339.601658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.601658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.101340 (E_RNA) where: Base-Base interactions energy: -209.289 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.412 local terms energy: -130.400053 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -631.149023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.149023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243131 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -193.460 Base-Backbone interact. energy: -0.082 local terms energy: -188.107571 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -613.989340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.989340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.018394 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -185.929 Base-Backbone interact. energy: -2.335 local terms energy: -181.577743 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -605.396536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.396536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548914 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -189.282 Base-Backbone interact. energy: 0.035 local terms energy: -179.601419 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -608.434109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.434109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.604369 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -196.445 Base-Backbone interact. energy: -1.513 local terms energy: -177.107276 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -587.968211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027001 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -180.487 Base-Backbone interact. energy: -0.013 local terms energy: -167.523986 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -586.440915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440915 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -182.594 Base-Backbone interact. energy: 0.783 local terms energy: -169.961013 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -478.979517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.979517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.100042 (E_RNA) where: Base-Base interactions energy: -333.386 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.289 local terms energy: -145.424738 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -422.268730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.268730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.517889 (E_RNA) where: Base-Base interactions energy: -287.576 where: short stacking energy: -136.053 Base-Backbone interact. energy: 0.620 local terms energy: -135.561293 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -323.232372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.232372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.305271 (E_RNA) where: Base-Base interactions energy: -207.929 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.110 local terms energy: -115.265672 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -349.617522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.666331 (E_RNA) where: Base-Base interactions energy: -214.990 where: short stacking energy: -111.123 Base-Backbone interact. energy: 0.474 local terms energy: -135.150186 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -618.518285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.518285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.613733 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -184.132 Base-Backbone interact. energy: -2.172 local terms energy: -185.430750 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -602.899540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922961 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.122 local terms energy: -178.359262 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -615.947456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.947456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.151049 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -184.831 Base-Backbone interact. energy: -1.960 local terms energy: -182.629511 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -580.417392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485221 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.458 local terms energy: -166.638972 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -590.106946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199510 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -187.144 Base-Backbone interact. energy: -0.002 local terms energy: -171.454851 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -572.404058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666850 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -172.223 Base-Backbone interact. energy: -1.238 local terms energy: -164.920325 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -461.441213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.587392 (E_RNA) where: Base-Base interactions energy: -308.810 where: short stacking energy: -149.092 Base-Backbone interact. energy: -2.468 local terms energy: -150.309316 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -427.372861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.372861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.699201 (E_RNA) where: Base-Base interactions energy: -283.550 where: short stacking energy: -144.486 Base-Backbone interact. energy: -2.292 local terms energy: -141.856933 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -344.616515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.616515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.130973 (E_RNA) where: Base-Base interactions energy: -217.285 where: short stacking energy: -99.643 Base-Backbone interact. energy: 5.390 local terms energy: -133.235797 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -323.427058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.427058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.631780 (E_RNA) where: Base-Base interactions energy: -208.768 where: short stacking energy: -95.238 Base-Backbone interact. energy: -0.911 local terms energy: -113.953083 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -641.998786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.998786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.999246 (E_RNA) where: Base-Base interactions energy: -448.582 where: short stacking energy: -194.247 Base-Backbone interact. energy: -1.677 local terms energy: -191.739886 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -624.118407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.118407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.198508 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -196.266 Base-Backbone interact. energy: -0.651 local terms energy: -192.913188 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -604.425024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.465121 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -185.334 Base-Backbone interact. energy: -0.308 local terms energy: -181.715947 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -612.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663690 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -195.338 Base-Backbone interact. energy: 0.505 local terms energy: -192.303817 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -600.547247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624858 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -183.553 Base-Backbone interact. energy: -2.151 local terms energy: -178.374582 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -569.969776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012877 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.230 local terms energy: -170.035292 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -437.294072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.294072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.514968 (E_RNA) where: Base-Base interactions energy: -306.861 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.254 local terms energy: -130.399475 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -434.549321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.549321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.744589 (E_RNA) where: Base-Base interactions energy: -281.554 where: short stacking energy: -133.130 Base-Backbone interact. energy: -1.168 local terms energy: -152.022744 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -342.836164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.836164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.887963 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.501 local terms energy: -107.624896 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -332.955545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.871059 (E_RNA) where: Base-Base interactions energy: -207.644 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.299 local terms energy: -125.927843 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.916 (S_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: 434 Temperature: 0.900000 Total energy: -629.491489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.491489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.629169 (E_RNA) where: Base-Base interactions energy: -444.422 where: short stacking energy: -202.904 Base-Backbone interact. energy: -0.948 local terms energy: -184.258927 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -613.340338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.340338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438060 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.790 local terms energy: -181.091843 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -614.732277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.748932 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -197.557 Base-Backbone interact. energy: -1.084 local terms energy: -188.613983 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -618.884921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.884921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.901898 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -193.652 Base-Backbone interact. energy: -0.397 local terms energy: -186.768644 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -596.999219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166144 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -188.938 Base-Backbone interact. energy: -0.606 local terms energy: -173.113581 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -566.780854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.780854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819230 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.062 local terms energy: -156.670023 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -473.615150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.615150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.718489 (E_RNA) where: Base-Base interactions energy: -302.132 where: short stacking energy: -150.312 Base-Backbone interact. energy: -1.552 local terms energy: -170.034136 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -428.816468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.816468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.872154 (E_RNA) where: Base-Base interactions energy: -305.036 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.608 local terms energy: -123.228453 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -330.710477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.710477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.072458 (E_RNA) where: Base-Base interactions energy: -200.930 where: short stacking energy: -110.428 Base-Backbone interact. energy: 0.147 local terms energy: -130.289743 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -333.560185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.560185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.928927 (E_RNA) where: Base-Base interactions energy: -213.381 where: short stacking energy: -96.105 Base-Backbone interact. energy: -0.774 local terms energy: -119.773552 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -628.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.100713 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -201.047 Base-Backbone interact. energy: -0.023 local terms energy: -187.301527 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -628.861126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.861126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.865649 (E_RNA) where: Base-Base interactions energy: -444.782 where: short stacking energy: -200.232 Base-Backbone interact. energy: -0.892 local terms energy: -183.191538 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -614.552226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.552226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.602032 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -195.312 Base-Backbone interact. energy: -0.809 local terms energy: -179.112272 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -603.704177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.704177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062213 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -192.878 Base-Backbone interact. energy: -0.878 local terms energy: -182.536845 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -608.391710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.391710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.503655 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -184.556 Base-Backbone interact. energy: -0.150 local terms energy: -185.777169 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -588.161451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406808 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -186.226 Base-Backbone interact. energy: -0.037 local terms energy: -168.849908 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -450.391517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.391517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.522550 (E_RNA) where: Base-Base interactions energy: -293.496 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.503 local terms energy: -156.523786 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -382.566118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.566118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.701758 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.332 local terms energy: -126.717778 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -351.122627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.122627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.477496 (E_RNA) where: Base-Base interactions energy: -224.466 where: short stacking energy: -116.557 Base-Backbone interact. energy: 0.608 local terms energy: -127.620239 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -332.641864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.641864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.822334 (E_RNA) where: Base-Base interactions energy: -212.552 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.882 local terms energy: -119.388029 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -627.843226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.843226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.901127 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -194.721 Base-Backbone interact. energy: -0.070 local terms energy: -193.626025 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -633.931789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.931789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.931789 (E_RNA) where: Base-Base interactions energy: -447.052 where: short stacking energy: -198.246 Base-Backbone interact. energy: -0.503 local terms energy: -186.376633 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -616.856381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.856381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101678 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -194.123 Base-Backbone interact. energy: 0.770 local terms energy: -186.716124 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -602.357920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.428878 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -191.786 Base-Backbone interact. energy: -0.381 local terms energy: -175.193530 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -586.467323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902014 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -191.021 Base-Backbone interact. energy: -1.224 local terms energy: -171.211942 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -578.596158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653095 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.577 local terms energy: -159.498919 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -440.331702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.331702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.861285 (E_RNA) where: Base-Base interactions energy: -305.697 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.469 local terms energy: -134.695938 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -419.593936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.593936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.029379 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -119.039 Base-Backbone interact. energy: -1.275 local terms energy: -143.522301 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -353.808115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.808115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.819776 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.273 local terms energy: -119.631748 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -316.152053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.152053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.382268 (E_RNA) where: Base-Base interactions energy: -191.030 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.197 local terms energy: -125.155487 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -623.442611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.442611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.516885 (E_RNA) where: Base-Base interactions energy: -438.573 where: short stacking energy: -203.390 Base-Backbone interact. energy: -1.080 local terms energy: -183.863431 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -622.660809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.660809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.724144 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -193.122 Base-Backbone interact. energy: -0.912 local terms energy: -185.723614 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -613.097507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.097507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.212958 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -191.394 Base-Backbone interact. energy: -0.216 local terms energy: -175.764055 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -600.200551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316158 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -182.999 Base-Backbone interact. energy: -0.424 local terms energy: -179.092821 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -596.929220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179480 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -186.207 Base-Backbone interact. energy: -0.296 local terms energy: -183.554887 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -578.730399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982955 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -177.417 Base-Backbone interact. energy: -1.700 local terms energy: -168.396814 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -459.852767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.852767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.872366 (E_RNA) where: Base-Base interactions energy: -306.076 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.016 local terms energy: -154.780352 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 1.020 (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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -448.097630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.097630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.309174 (E_RNA) where: Base-Base interactions energy: -291.888 where: short stacking energy: -128.517 Base-Backbone interact. energy: -1.951 local terms energy: -154.469564 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -408.535341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.535341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.683952 (E_RNA) where: Base-Base interactions energy: -281.505 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.255 local terms energy: -126.924342 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -333.425666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.425666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.615030 (E_RNA) where: Base-Base interactions energy: -224.319 where: short stacking energy: -110.482 Base-Backbone interact. energy: -1.032 local terms energy: -108.264172 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -630.953517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.953517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.083977 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -195.508 Base-Backbone interact. energy: -0.314 local terms energy: -186.654796 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -622.715027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.715027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.816934 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -189.654 Base-Backbone interact. energy: -0.416 local terms energy: -180.419884 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -619.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.094128 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -194.722 Base-Backbone interact. energy: -0.365 local terms energy: -184.102047 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -54.911 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -604.897922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910730 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -190.597 Base-Backbone interact. energy: -0.067 local terms energy: -174.245631 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -593.601302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786124 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -187.816 Base-Backbone interact. energy: -0.638 local terms energy: -176.408905 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -570.211280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.300181 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -184.110 Base-Backbone interact. energy: -0.172 local terms energy: -167.781802 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -459.568071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.568071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.662820 (E_RNA) where: Base-Base interactions energy: -316.419 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.290 local terms energy: -142.953478 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -432.399326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.399326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.460269 (E_RNA) where: Base-Base interactions energy: -294.787 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.726 local terms energy: -136.947748 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -345.385529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.385529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.444785 (E_RNA) where: Base-Base interactions energy: -218.971 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.451 local terms energy: -126.022625 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -306.944515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.944515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.013987 (E_RNA) where: Base-Base interactions energy: -182.379 where: short stacking energy: -95.462 Base-Backbone interact. energy: -0.501 local terms energy: -124.133828 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -618.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.422736 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -197.529 Base-Backbone interact. energy: -0.002 local terms energy: -185.834377 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -57.303 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -617.308036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.308036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.442499 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -194.278 Base-Backbone interact. energy: -0.742 local terms energy: -189.434626 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -604.500530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.500530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.596846 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -195.961 Base-Backbone interact. energy: -0.021 local terms energy: -185.918410 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -607.965576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.965576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.039368 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -197.801 Base-Backbone interact. energy: 0.729 local terms energy: -174.400331 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -588.442636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.847761 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -185.479 Base-Backbone interact. energy: -0.869 local terms energy: -177.026196 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -567.014345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426086 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.392 local terms energy: -175.127235 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -462.908623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.908623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.945496 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.190 local terms energy: -153.004501 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -441.481248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.481248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.538180 (E_RNA) where: Base-Base interactions energy: -301.595 where: short stacking energy: -141.967 Base-Backbone interact. energy: -1.091 local terms energy: -138.852116 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -344.824924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.824924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.398961 (E_RNA) where: Base-Base interactions energy: -218.161 where: short stacking energy: -119.671 Base-Backbone interact. energy: 0.241 local terms energy: -127.479512 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -312.513220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.513220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.778472 (E_RNA) where: Base-Base interactions energy: -190.234 where: short stacking energy: -91.393 Base-Backbone interact. energy: 0.298 local terms energy: -122.842526 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -630.329437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.329437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.364352 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -194.540 Base-Backbone interact. energy: -0.591 local terms energy: -194.096312 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -627.622190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.622190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.796737 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -190.010 Base-Backbone interact. energy: -1.280 local terms energy: -183.276906 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -612.081905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.081905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388015 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -194.024 Base-Backbone interact. energy: -0.754 local terms energy: -179.446419 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -605.572194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.936090 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -192.831 Base-Backbone interact. energy: -0.527 local terms energy: -180.629618 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -573.604559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.604559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704805 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.218 local terms energy: -164.628444 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -581.673763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901689 (E_RNA) where: Base-Base interactions energy: -410.188 where: short stacking energy: -191.168 Base-Backbone interact. energy: 0.641 local terms energy: -172.354614 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -456.654069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.654069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.025417 (E_RNA) where: Base-Base interactions energy: -319.516 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.672 local terms energy: -136.837463 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -440.018754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.018754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.196894 (E_RNA) where: Base-Base interactions energy: -310.820 where: short stacking energy: -132.719 Base-Backbone interact. energy: -1.138 local terms energy: -128.238412 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -325.579974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.579974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.141595 (E_RNA) where: Base-Base interactions energy: -197.690 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.026 local terms energy: -128.424653 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -346.876238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.876238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.944459 (E_RNA) where: Base-Base interactions energy: -220.742 where: short stacking energy: -118.950 Base-Backbone interact. energy: -0.687 local terms energy: -125.515850 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -632.689436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.689436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.843953 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -190.767 Base-Backbone interact. energy: -0.409 local terms energy: -193.606601 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -624.878029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.878029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.925071 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -189.546 Base-Backbone interact. energy: -0.699 local terms energy: -180.131085 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -609.999537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.999537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083087 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -194.339 Base-Backbone interact. energy: -0.446 local terms energy: -183.914771 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -602.017216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.017216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040192 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -192.749 Base-Backbone interact. energy: -0.908 local terms energy: -171.187630 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -587.281820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.393988 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -187.028 Base-Backbone interact. energy: -0.296 local terms energy: -165.847825 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -589.846015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.846015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027677 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -199.543 Base-Backbone interact. energy: -0.662 local terms energy: -164.621754 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -467.558961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.770265 (E_RNA) where: Base-Base interactions energy: -321.348 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.864 local terms energy: -145.557858 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -427.678586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.678586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.160044 (E_RNA) where: Base-Base interactions energy: -300.885 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.836 local terms energy: -126.439503 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -331.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.729258 (E_RNA) where: Base-Base interactions energy: -223.127 where: short stacking energy: -103.854 Base-Backbone interact. energy: -0.102 local terms energy: -108.500043 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -316.638382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.638382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.815167 (E_RNA) where: Base-Base interactions energy: -191.454 where: short stacking energy: -97.069 Base-Backbone interact. energy: -0.676 local terms energy: -124.685454 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -629.134933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.134933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.168770 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -198.498 Base-Backbone interact. energy: -0.302 local terms energy: -184.652360 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -619.476793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.476793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.748929 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -195.418 Base-Backbone interact. energy: -0.272 local terms energy: -184.573777 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -612.102601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.102601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.232657 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -195.627 Base-Backbone interact. energy: -0.350 local terms energy: -179.848441 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -600.701734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801215 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -184.242 Base-Backbone interact. energy: 0.028 local terms energy: -183.311553 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -598.995491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103295 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.013 local terms energy: -188.039511 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -584.179677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.219842 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -184.888 Base-Backbone interact. energy: -1.875 local terms energy: -183.637030 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -412.138562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.138562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.647053 (E_RNA) where: Base-Base interactions energy: -272.453 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.737 local terms energy: -141.456600 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -31.959 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -478.944846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.944846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.633098 (E_RNA) where: Base-Base interactions energy: -339.648 where: short stacking energy: -150.045 Base-Backbone interact. energy: 0.433 local terms energy: -140.418421 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -330.957956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.957956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.949402 (E_RNA) where: Base-Base interactions energy: -224.716 where: short stacking energy: -95.822 Base-Backbone interact. energy: -0.594 local terms energy: -106.639932 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -15.712 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -323.781976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.781976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.854922 (E_RNA) where: Base-Base interactions energy: -192.624 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.236 local terms energy: -130.994941 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -634.160925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.160925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.257920 (E_RNA) where: Base-Base interactions energy: -443.987 where: short stacking energy: -199.726 Base-Backbone interact. energy: -0.170 local terms energy: -190.101387 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -633.876080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.876080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.896124 (E_RNA) where: Base-Base interactions energy: -447.279 where: short stacking energy: -195.038 Base-Backbone interact. energy: -1.012 local terms energy: -185.604975 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -612.684587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.684587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.784734 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -191.789 Base-Backbone interact. energy: -1.028 local terms energy: -184.918216 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -596.364470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583069 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -179.367 Base-Backbone interact. energy: 1.020 local terms energy: -173.207176 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -573.354383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370645 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -184.145 Base-Backbone interact. energy: -1.646 local terms energy: -172.319477 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -585.231034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.231034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250369 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -187.236 Base-Backbone interact. energy: -0.532 local terms energy: -172.868358 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -457.691715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.691715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.001186 (E_RNA) where: Base-Base interactions energy: -328.770 where: short stacking energy: -137.118 Base-Backbone interact. energy: 1.139 local terms energy: -130.370097 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -499.891782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.891782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.112049 (E_RNA) where: Base-Base interactions energy: -340.495 where: short stacking energy: -162.533 Base-Backbone interact. energy: 2.632 local terms energy: -162.249161 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -314.224677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.224677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.009269 (E_RNA) where: Base-Base interactions energy: -189.759 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.969 local terms energy: -124.280957 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -296.652574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.652574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.669734 (E_RNA) where: Base-Base interactions energy: -180.787 where: short stacking energy: -96.500 Base-Backbone interact. energy: -1.457 local terms energy: -115.425414 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 1.017 (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: 444 Temperature: 0.900000 Total energy: -627.027433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.027433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.182456 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -199.671 Base-Backbone interact. energy: -0.590 local terms energy: -181.621911 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -630.115503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.115503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.350283 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -199.451 Base-Backbone interact. energy: -0.393 local terms energy: -187.605616 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -611.998274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.998274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.024511 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -187.720 Base-Backbone interact. energy: -0.282 local terms energy: -181.728700 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -594.603836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699186 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.173 local terms energy: -173.864500 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -588.566361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616711 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -181.250 Base-Backbone interact. energy: -0.809 local terms energy: -179.448656 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -569.579519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840888 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -180.887 Base-Backbone interact. energy: -0.679 local terms energy: -169.120232 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -555.585907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627399 (E_RNA) where: Base-Base interactions energy: -383.911 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.125 local terms energy: -171.590777 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -433.098543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.098543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.232499 (E_RNA) where: Base-Base interactions energy: -295.934 where: short stacking energy: -136.617 Base-Backbone interact. energy: 0.278 local terms energy: -137.575850 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -313.242645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.242645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.260148 (E_RNA) where: Base-Base interactions energy: -205.342 where: short stacking energy: -109.715 Base-Backbone interact. energy: 0.687 local terms energy: -108.605315 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -293.999551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.999551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.026843 (E_RNA) where: Base-Base interactions energy: -192.432 where: short stacking energy: -95.172 Base-Backbone interact. energy: 1.791 local terms energy: -103.386001 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -634.438721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.438721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.438721 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -199.431 Base-Backbone interact. energy: -0.328 local terms energy: -188.634812 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -612.674518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.674518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.882393 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -198.054 Base-Backbone interact. energy: -0.556 local terms energy: -179.771468 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -614.966908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.966908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.041883 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -191.780 Base-Backbone interact. energy: -0.270 local terms energy: -177.128501 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -606.940365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941217 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -195.805 Base-Backbone interact. energy: -1.147 local terms energy: -175.896422 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -597.079491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165821 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -190.591 Base-Backbone interact. energy: -0.459 local terms energy: -166.323812 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -538.704495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.704495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.855172 (E_RNA) where: Base-Base interactions energy: -366.344 where: short stacking energy: -177.449 Base-Backbone interact. energy: 0.649 local terms energy: -173.160367 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -565.710995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.710995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763871 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -183.106 Base-Backbone interact. energy: -1.976 local terms energy: -156.086180 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -437.653303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.653303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.919241 (E_RNA) where: Base-Base interactions energy: -289.377 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.149 local terms energy: -148.393162 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -331.500181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.500181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.772495 (E_RNA) where: Base-Base interactions energy: -210.651 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.258 local terms energy: -120.863682 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -308.589259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.589259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.976879 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -80.723 Base-Backbone interact. energy: -0.673 local terms energy: -124.976225 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -634.440361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.440361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.615108 (E_RNA) where: Base-Base interactions energy: -444.252 where: short stacking energy: -192.662 Base-Backbone interact. energy: 2.510 local terms energy: -192.872381 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -617.316926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.316926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.458918 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -193.765 Base-Backbone interact. energy: -0.739 local terms energy: -180.721491 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -613.796362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.796362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.031836 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -193.527 Base-Backbone interact. energy: -1.229 local terms energy: -175.010390 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -608.182550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.182550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480168 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -189.619 Base-Backbone interact. energy: -0.002 local terms energy: -180.445030 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -566.881410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017849 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.975 local terms energy: -173.850560 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -576.622494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.622494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709099 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -195.208 Base-Backbone interact. energy: -0.608 local terms energy: -173.944739 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -558.892072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984208 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -172.614 Base-Backbone interact. energy: 0.048 local terms energy: -173.345556 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -429.384080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.384080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.588933 (E_RNA) where: Base-Base interactions energy: -291.028 where: short stacking energy: -140.648 Base-Backbone interact. energy: 1.040 local terms energy: -139.601432 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -321.739684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.739684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.938920 (E_RNA) where: Base-Base interactions energy: -197.229 where: short stacking energy: -112.153 Base-Backbone interact. energy: -0.185 local terms energy: -124.524811 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -331.512556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.512556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.359905 (E_RNA) where: Base-Base interactions energy: -231.948 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.782 local terms energy: -99.629528 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -627.325538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.332764 (E_RNA) where: Base-Base interactions energy: -445.905 where: short stacking energy: -198.116 Base-Backbone interact. energy: -0.597 local terms energy: -180.830707 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -53.742 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -628.713048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.713048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.753424 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -198.887 Base-Backbone interact. energy: -0.028 local terms energy: -189.249665 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -612.096413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.276211 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -192.523 Base-Backbone interact. energy: -0.007 local terms energy: -182.811045 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -598.565747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636571 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -185.392 Base-Backbone interact. energy: -0.503 local terms energy: -168.063643 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -576.391130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586551 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -171.645 Base-Backbone interact. energy: 1.492 local terms energy: -180.650049 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -578.184509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239606 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -183.030 Base-Backbone interact. energy: -0.742 local terms energy: -173.596697 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -560.908945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348421 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.314 local terms energy: -165.646523 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -414.137100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.137100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.176097 (E_RNA) where: Base-Base interactions energy: -277.824 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.058 local terms energy: -136.294175 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -331.127043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.127043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.135139 (E_RNA) where: Base-Base interactions energy: -203.073 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.183 local terms energy: -127.879664 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -329.990742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.990742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.587702 (E_RNA) where: Base-Base interactions energy: -212.133 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.085 local terms energy: -118.369183 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -627.473770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.473770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.776759 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -196.154 Base-Backbone interact. energy: -0.271 local terms energy: -189.076356 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -604.958661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.958661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978627 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -185.478 Base-Backbone interact. energy: -0.017 local terms energy: -179.361822 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -632.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.173541 (E_RNA) where: Base-Base interactions energy: -436.297 where: short stacking energy: -194.999 Base-Backbone interact. energy: -0.421 local terms energy: -195.455510 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -601.816452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.816452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.816452 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -185.095 Base-Backbone interact. energy: -0.309 local terms energy: -190.795534 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -572.246856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259257 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -196.944 Base-Backbone interact. energy: -0.030 local terms energy: -178.656998 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -566.290841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.290841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304922 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.820 local terms energy: -165.218377 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -560.950237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.965682 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.837 local terms energy: -156.208770 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -440.532340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.532340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.697046 (E_RNA) where: Base-Base interactions energy: -294.216 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.631 local terms energy: -145.849774 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -361.895314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.895314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.287391 (E_RNA) where: Base-Base interactions energy: -240.385 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.818 local terms energy: -121.084190 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -306.524458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.524458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.706451 (E_RNA) where: Base-Base interactions energy: -182.556 where: short stacking energy: -85.655 Base-Backbone interact. energy: 2.644 local terms energy: -126.795179 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -636.235183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.235183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.511198 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -197.665 Base-Backbone interact. energy: -0.724 local terms energy: -201.636762 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -624.792068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.792068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.840090 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -193.722 Base-Backbone interact. energy: -0.049 local terms energy: -188.887592 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -597.048857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.048857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.058215 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -181.322 Base-Backbone interact. energy: -0.525 local terms energy: -178.115305 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -574.899378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034455 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -190.606 Base-Backbone interact. energy: -1.527 local terms energy: -174.566574 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -599.624900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640119 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -189.177 Base-Backbone interact. energy: -0.946 local terms energy: -174.305003 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -568.165730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249077 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -171.751 Base-Backbone interact. energy: 0.657 local terms energy: -164.940865 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -559.956374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.118459 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -184.131 Base-Backbone interact. energy: -0.018 local terms energy: -169.065355 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -369.844648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.458236 (E_RNA) where: Base-Base interactions energy: -245.529 where: short stacking energy: -110.479 Base-Backbone interact. energy: 0.232 local terms energy: -125.161011 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -410.242648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.242648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.281131 (E_RNA) where: Base-Base interactions energy: -263.003 where: short stacking energy: -122.778 Base-Backbone interact. energy: -1.270 local terms energy: -146.008307 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -303.548933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.548933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.714003 (E_RNA) where: Base-Base interactions energy: -204.262 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.245 local terms energy: -99.207250 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -636.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.560152 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -197.465 Base-Backbone interact. energy: -0.463 local terms energy: -193.054073 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -620.658416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.658416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.009312 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -197.969 Base-Backbone interact. energy: -0.272 local terms energy: -187.719163 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -57.428 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -598.591071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710333 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -201.423 Base-Backbone interact. energy: -1.058 local terms energy: -184.193041 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -590.058897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266616 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -185.486 Base-Backbone interact. energy: -0.049 local terms energy: -173.126351 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -593.872705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.872705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906398 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -184.502 Base-Backbone interact. energy: -0.305 local terms energy: -179.593902 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -571.358712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.358712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419843 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -178.714 Base-Backbone interact. energy: 0.942 local terms energy: -156.898922 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -549.861910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076774 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.249 local terms energy: -169.960438 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -440.634283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.634283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.914829 (E_RNA) where: Base-Base interactions energy: -302.153 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.452 local terms energy: -138.309897 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -352.413426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.413426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.820453 (E_RNA) where: Base-Base interactions energy: -221.720 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.096 local terms energy: -131.004060 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -316.211934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.211934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.347363 (E_RNA) where: Base-Base interactions energy: -200.567 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.172 local terms energy: -115.608256 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -635.457190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.457190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.519490 (E_RNA) where: Base-Base interactions energy: -455.116 where: short stacking energy: -196.508 Base-Backbone interact. energy: -0.396 local terms energy: -180.007396 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -620.103187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.103187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.108361 (E_RNA) where: Base-Base interactions energy: -443.193 where: short stacking energy: -198.419 Base-Backbone interact. energy: -0.040 local terms energy: -176.875335 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -595.667438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842043 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -202.250 Base-Backbone interact. energy: -0.238 local terms energy: -173.228844 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -595.268950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525713 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.136 local terms energy: -179.870674 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -596.632175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679179 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -188.635 Base-Backbone interact. energy: -0.117 local terms energy: -178.770330 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -608.459591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.721093 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -186.204 Base-Backbone interact. energy: -0.748 local terms energy: -178.258901 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -539.280671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.280671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411495 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.620 local terms energy: -158.106691 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -447.656265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.656265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.836981 (E_RNA) where: Base-Base interactions energy: -290.390 where: short stacking energy: -142.915 Base-Backbone interact. energy: 0.001 local terms energy: -157.447652 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -362.405409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.555051 (E_RNA) where: Base-Base interactions energy: -233.732 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.442 local terms energy: -128.380916 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -321.184656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.184656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.307538 (E_RNA) where: Base-Base interactions energy: -199.848 where: short stacking energy: -90.289 Base-Backbone interact. energy: -0.686 local terms energy: -120.773872 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -639.526340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.526340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.574568 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -187.865 Base-Backbone interact. energy: -0.499 local terms energy: -194.097232 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -622.780716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.780716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.871444 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -187.369 Base-Backbone interact. energy: -0.003 local terms energy: -190.877566 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -600.317171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453163 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -197.263 Base-Backbone interact. energy: -0.781 local terms energy: -171.313296 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -589.253965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362729 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -185.328 Base-Backbone interact. energy: -0.262 local terms energy: -186.309262 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -590.400661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.477335 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -189.143 Base-Backbone interact. energy: -1.930 local terms energy: -165.161149 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -580.415746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649601 (E_RNA) where: Base-Base interactions energy: -404.026 where: short stacking energy: -180.694 Base-Backbone interact. energy: -0.230 local terms energy: -176.393973 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -541.201638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.201638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.553106 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.541 local terms energy: -171.708987 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -456.776211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.776211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.483518 (E_RNA) where: Base-Base interactions energy: -314.285 where: short stacking energy: -154.248 Base-Backbone interact. energy: 2.920 local terms energy: -146.118443 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -346.787240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.787240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.290955 (E_RNA) where: Base-Base interactions energy: -231.429 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.294 local terms energy: -115.567986 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -290.460184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.460184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.565032 (E_RNA) where: Base-Base interactions energy: -174.517 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.720 local terms energy: -115.327758 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -634.715562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.715562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.888672 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -194.842 Base-Backbone interact. energy: -1.130 local terms energy: -190.190288 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -620.133772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.133772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.267103 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -187.070 Base-Backbone interact. energy: -1.012 local terms energy: -187.540337 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -599.583438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972582 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -185.790 Base-Backbone interact. energy: -0.879 local terms energy: -177.469791 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -568.940310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.940310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128345 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.589 local terms energy: -173.353834 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -587.877514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957611 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -183.149 Base-Backbone interact. energy: -0.013 local terms energy: -166.566829 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -584.563039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793057 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -174.323 Base-Backbone interact. energy: 0.597 local terms energy: -177.665230 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -555.093937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143755 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.129 local terms energy: -160.022171 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -447.873990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.873990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.988972 (E_RNA) where: Base-Base interactions energy: -300.974 where: short stacking energy: -131.677 Base-Backbone interact. energy: -0.194 local terms energy: -146.820406 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -341.569409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.569409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.659682 (E_RNA) where: Base-Base interactions energy: -217.577 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.378 local terms energy: -123.704753 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -350.583958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.583958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.503568 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -115.220 Base-Backbone interact. energy: 0.198 local terms energy: -114.693471 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -630.825091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.825091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.840976 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -186.784 Base-Backbone interact. energy: -0.483 local terms energy: -200.820618 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -628.253837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.253837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.448066 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -196.197 Base-Backbone interact. energy: -1.190 local terms energy: -188.232083 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -588.199937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371206 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -179.958 Base-Backbone interact. energy: -0.609 local terms energy: -172.721081 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -586.837730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.869977 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -188.442 Base-Backbone interact. energy: -0.577 local terms energy: -183.818997 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -593.650810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089771 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -195.043 Base-Backbone interact. energy: -0.024 local terms energy: -183.017884 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -581.762009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929242 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -179.859 Base-Backbone interact. energy: -0.919 local terms energy: -164.663938 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -572.105474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218387 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -186.172 Base-Backbone interact. energy: -0.040 local terms energy: -163.709612 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -450.368350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.368350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.625963 (E_RNA) where: Base-Base interactions energy: -311.374 where: short stacking energy: -148.662 Base-Backbone interact. energy: -1.213 local terms energy: -138.038280 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -383.457533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.457533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.238108 (E_RNA) where: Base-Base interactions energy: -257.357 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.348 local terms energy: -126.533534 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -346.929079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.929079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.084967 (E_RNA) where: Base-Base interactions energy: -221.489 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.227 local terms energy: -125.368411 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -648.326010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.326010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.350779 (E_RNA) where: Base-Base interactions energy: -457.947 where: short stacking energy: -197.583 Base-Backbone interact. energy: -0.550 local terms energy: -189.854463 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -632.161319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.161319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.281499 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -202.179 Base-Backbone interact. energy: -0.008 local terms energy: -196.662033 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -597.493793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856760 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.056 local terms energy: -189.380860 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -594.263067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515775 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -180.840 Base-Backbone interact. energy: -0.319 local terms energy: -175.007884 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -562.205083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.205083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313691 (E_RNA) where: Base-Base interactions energy: -391.465 where: short stacking energy: -179.781 Base-Backbone interact. energy: -0.520 local terms energy: -170.329322 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -581.479640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.479640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669161 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -184.043 Base-Backbone interact. energy: -1.285 local terms energy: -166.619253 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -566.111809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363809 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -180.185 Base-Backbone interact. energy: -0.080 local terms energy: -171.993473 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -418.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.514457 (E_RNA) where: Base-Base interactions energy: -292.578 where: short stacking energy: -144.127 Base-Backbone interact. energy: -1.365 local terms energy: -124.571360 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -420.122428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.122428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.310941 (E_RNA) where: Base-Base interactions energy: -292.405 where: short stacking energy: -127.281 Base-Backbone interact. energy: -1.188 local terms energy: -126.718799 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -307.794796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.794796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.890850 (E_RNA) where: Base-Base interactions energy: -191.917 where: short stacking energy: -97.077 Base-Backbone interact. energy: -0.333 local terms energy: -115.640257 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -634.759262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.759262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.018385 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -202.796 Base-Backbone interact. energy: -0.007 local terms energy: -190.216849 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -622.723299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.723299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.765974 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -182.080 Base-Backbone interact. energy: -0.773 local terms energy: -185.182927 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -627.965745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.965745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.070020 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -193.964 Base-Backbone interact. energy: 0.228 local terms energy: -190.506396 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -593.739927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.780729 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -179.795 Base-Backbone interact. energy: -2.749 local terms energy: -161.125654 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -591.710599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758326 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.343 local terms energy: -177.396327 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -563.467808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508350 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.073 local terms energy: -173.548489 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -584.978325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.211543 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -171.651 Base-Backbone interact. energy: -1.073 local terms energy: -174.223879 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -443.743860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.743860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.217403 (E_RNA) where: Base-Base interactions energy: -298.300 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.762 local terms energy: -145.155459 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -367.697501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.697501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.141468 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -106.012 Base-Backbone interact. energy: 4.014 local terms energy: -113.706331 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -304.069165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.069165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.305910 (E_RNA) where: Base-Base interactions energy: -179.773 where: short stacking energy: -96.955 Base-Backbone interact. energy: -0.395 local terms energy: -124.138049 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -627.947037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.947037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.256730 (E_RNA) where: Base-Base interactions energy: -448.371 where: short stacking energy: -193.921 Base-Backbone interact. energy: -0.498 local terms energy: -179.388010 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -624.981687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.981687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.981687 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.620 local terms energy: -187.061766 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -622.162191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.162191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.235836 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -194.566 Base-Backbone interact. energy: -0.006 local terms energy: -188.709634 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -592.245486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.245486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536331 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -187.644 Base-Backbone interact. energy: -0.898 local terms energy: -165.060749 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -568.910691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940996 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.385 local terms energy: -169.379677 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -580.453734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.453734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654087 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -180.695 Base-Backbone interact. energy: -0.621 local terms energy: -164.350849 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -556.794164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879100 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -190.709 Base-Backbone interact. energy: -0.232 local terms energy: -160.598179 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -468.517672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.517672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.929142 (E_RNA) where: Base-Base interactions energy: -321.952 where: short stacking energy: -137.738 Base-Backbone interact. energy: 0.015 local terms energy: -146.992600 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -419.261932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.261932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.267003 (E_RNA) where: Base-Base interactions energy: -282.826 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.743 local terms energy: -135.698439 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -313.269194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.269194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.526710 (E_RNA) where: Base-Base interactions energy: -189.357 where: short stacking energy: -99.901 Base-Backbone interact. energy: -0.905 local terms energy: -123.264476 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -635.751260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.751260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.897999 (E_RNA) where: Base-Base interactions energy: -450.247 where: short stacking energy: -196.358 Base-Backbone interact. energy: -0.136 local terms energy: -185.514874 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -625.158156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.158156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.177164 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -196.497 Base-Backbone interact. energy: -0.013 local terms energy: -185.222176 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -617.715823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.715823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.789260 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -190.431 Base-Backbone interact. energy: -0.564 local terms energy: -178.541073 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -600.601507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.775270 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -183.157 Base-Backbone interact. energy: -0.383 local terms energy: -172.161017 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -589.439441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634912 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -180.287 Base-Backbone interact. energy: -0.606 local terms energy: -175.082297 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.620358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.823240 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -185.600 Base-Backbone interact. energy: -0.013 local terms energy: -166.635433 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -566.525453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.525453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723157 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -185.745 Base-Backbone interact. energy: -0.429 local terms energy: -172.806112 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -468.672879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.672879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797709 (E_RNA) where: Base-Base interactions energy: -314.892 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.886 local terms energy: -153.019359 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -401.270874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.270874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.360398 (E_RNA) where: Base-Base interactions energy: -280.278 where: short stacking energy: -128.138 Base-Backbone interact. energy: -1.494 local terms energy: -119.588646 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -318.770369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.770369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.613455 (E_RNA) where: Base-Base interactions energy: -192.132 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.066 local terms energy: -127.415553 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -24.346 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -627.113075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.113075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.397409 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -197.007 Base-Backbone interact. energy: 1.454 local terms energy: -185.530606 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -608.402057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.402057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566702 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -189.330 Base-Backbone interact. energy: -0.131 local terms energy: -191.895234 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -615.123332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.123332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.387424 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -190.876 Base-Backbone interact. energy: -0.344 local terms energy: -178.208756 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -603.998708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.998708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101842 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -185.408 Base-Backbone interact. energy: -0.513 local terms energy: -178.797233 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -585.008476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016639 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -185.035 Base-Backbone interact. energy: -1.171 local terms energy: -172.760288 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -555.885615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045630 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -182.538 Base-Backbone interact. energy: 0.027 local terms energy: -156.086176 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -557.701662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080137 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -185.732 Base-Backbone interact. energy: -0.617 local terms energy: -166.841407 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -502.739597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.739597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.208409 (E_RNA) where: Base-Base interactions energy: -359.320 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.180 local terms energy: -143.708614 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -403.953435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.953435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.215031 (E_RNA) where: Base-Base interactions energy: -275.362 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.729 local terms energy: -128.124836 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -319.576106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.576106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.167055 (E_RNA) where: Base-Base interactions energy: -214.337 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.675 local terms energy: -105.154443 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -628.112722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.112722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.178098 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -196.015 Base-Backbone interact. energy: -0.284 local terms energy: -192.366205 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -622.925427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.925427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.942619 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -190.105 Base-Backbone interact. energy: -0.292 local terms energy: -182.796181 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -600.940944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.940944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135109 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -182.231 Base-Backbone interact. energy: -0.531 local terms energy: -185.335336 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -608.688687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.688687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798248 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -192.201 Base-Backbone interact. energy: -0.271 local terms energy: -172.077777 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -602.376981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757706 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -186.140 Base-Backbone interact. energy: -0.271 local terms energy: -174.566633 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -557.699554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771572 (E_RNA) where: Base-Base interactions energy: -394.649 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.903 local terms energy: -162.219822 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -550.179538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419597 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -181.496 Base-Backbone interact. energy: -0.314 local terms energy: -166.644208 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -462.493679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.493679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.743744 (E_RNA) where: Base-Base interactions energy: -306.086 where: short stacking energy: -136.598 Base-Backbone interact. energy: -2.002 local terms energy: -154.655956 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -359.802264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.802264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.822489 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.262 local terms energy: -129.702191 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -330.725832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.725832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.776159 (E_RNA) where: Base-Base interactions energy: -211.460 where: short stacking energy: -104.449 Base-Backbone interact. energy: -0.102 local terms energy: -119.213488 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -627.919875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.919875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.440960 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -200.266 Base-Backbone interact. energy: -0.407 local terms energy: -184.139330 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -627.483992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.483992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.546543 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -194.812 Base-Backbone interact. energy: -0.050 local terms energy: -187.812830 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -619.916488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.916488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.068537 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -193.764 Base-Backbone interact. energy: -1.813 local terms energy: -184.111637 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -612.431925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.431925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.625263 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -188.972 Base-Backbone interact. energy: -0.998 local terms energy: -177.323835 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -588.716969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803009 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -181.520 Base-Backbone interact. energy: -0.383 local terms energy: -171.569542 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -565.458456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470062 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.173 local terms energy: -174.754997 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -58.574 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -521.003229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.003229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324518 (E_RNA) where: Base-Base interactions energy: -359.025 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.516 local terms energy: -161.783368 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -375.525114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.525114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.602229 (E_RNA) where: Base-Base interactions energy: -251.550 where: short stacking energy: -122.939 Base-Backbone interact. energy: -1.363 local terms energy: -122.689196 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -440.699919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.699919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699919 (E_RNA) where: Base-Base interactions energy: -295.137 where: short stacking energy: -131.311 Base-Backbone interact. energy: -1.145 local terms energy: -144.417070 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -334.787693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.787693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.961795 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -97.510 Base-Backbone interact. energy: 0.860 local terms energy: -122.173389 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -627.626945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.626945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.627820 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -183.183 Base-Backbone interact. energy: -0.062 local terms energy: -185.183722 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -625.826002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.826002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.859229 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -184.702 Base-Backbone interact. energy: -0.663 local terms energy: -182.110631 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -615.616318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.616318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.794484 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -192.312 Base-Backbone interact. energy: -1.335 local terms energy: -188.407693 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -609.943793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.943793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.983300 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -185.975 Base-Backbone interact. energy: -1.839 local terms energy: -182.664852 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -585.099745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.099745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130751 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.376 local terms energy: -171.324834 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -565.644096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970308 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.137 local terms energy: -167.504667 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -544.177453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.177453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822198 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -164.518 Base-Backbone interact. energy: -1.402 local terms energy: -168.873725 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -415.355537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.355537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.693933 (E_RNA) where: Base-Base interactions energy: -267.214 where: short stacking energy: -130.664 Base-Backbone interact. energy: 0.684 local terms energy: -149.163145 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -461.363621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.096326 (E_RNA) where: Base-Base interactions energy: -321.141 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.336 local terms energy: -140.619450 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -317.324131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.324131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.954422 (E_RNA) where: Base-Base interactions energy: -191.276 where: short stacking energy: -95.743 Base-Backbone interact. energy: 0.118 local terms energy: -126.796076 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -628.247554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.247554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.367910 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -192.025 Base-Backbone interact. energy: -0.571 local terms energy: -183.888374 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -624.393160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.393160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.636353 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -195.454 Base-Backbone interact. energy: -0.434 local terms energy: -191.125492 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -613.872355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.872355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.246368 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -194.280 Base-Backbone interact. energy: -1.200 local terms energy: -191.534517 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -594.285752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363208 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -185.915 Base-Backbone interact. energy: -0.763 local terms energy: -182.892379 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -580.831506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924840 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -181.284 Base-Backbone interact. energy: -0.241 local terms energy: -178.641278 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -568.503182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771284 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -179.294 Base-Backbone interact. energy: -0.658 local terms energy: -165.215073 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -562.870088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071944 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -181.504 Base-Backbone interact. energy: -0.253 local terms energy: -162.529700 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -434.249624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.249624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.735906 (E_RNA) where: Base-Base interactions energy: -290.349 where: short stacking energy: -131.478 Base-Backbone interact. energy: 2.087 local terms energy: -146.474494 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -407.733846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.279405 (E_RNA) where: Base-Base interactions energy: -286.441 where: short stacking energy: -123.794 Base-Backbone interact. energy: -1.584 local terms energy: -120.255037 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -340.244588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.244588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.497591 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -91.920 Base-Backbone interact. energy: 0.576 local terms energy: -126.905103 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -627.486380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.486380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.554580 (E_RNA) where: Base-Base interactions energy: -450.455 where: short stacking energy: -199.081 Base-Backbone interact. energy: -0.079 local terms energy: -177.020041 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -614.789035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.789035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.792141 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -195.355 Base-Backbone interact. energy: -0.249 local terms energy: -180.249517 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -612.554603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.554603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.594217 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -195.773 Base-Backbone interact. energy: -0.449 local terms energy: -185.402126 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -609.338698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.381857 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -191.472 Base-Backbone interact. energy: -0.960 local terms energy: -178.060752 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -564.499954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545011 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.233 local terms energy: -169.750433 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -575.783365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898785 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -179.848 Base-Backbone interact. energy: -0.510 local terms energy: -171.752083 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -534.487560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.487560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.518235 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -155.429 Base-Backbone interact. energy: -1.368 local terms energy: -153.238393 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -462.994043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.994043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.062066 (E_RNA) where: Base-Base interactions energy: -319.109 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.141 local terms energy: -143.811476 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -373.294970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.294970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716565 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.513 local terms energy: -135.061043 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -398.379771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.379771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.460807 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.080 local terms energy: -138.611458 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -632.123665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.123665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.123665 (E_RNA) where: Base-Base interactions energy: -455.903 where: short stacking energy: -195.661 Base-Backbone interact. energy: -0.594 local terms energy: -175.627125 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -624.842520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.842520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.130594 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -200.307 Base-Backbone interact. energy: -0.425 local terms energy: -189.777484 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -618.079619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.079619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.270161 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -195.344 Base-Backbone interact. energy: -0.411 local terms energy: -176.828005 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -601.566013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.566013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.666208 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -182.414 Base-Backbone interact. energy: -1.734 local terms energy: -179.505093 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -563.307225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.307225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363876 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -175.141 Base-Backbone interact. energy: -0.529 local terms energy: -170.927112 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -580.336629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.336629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404087 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -187.337 Base-Backbone interact. energy: -0.679 local terms energy: -168.031175 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -553.206342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.206342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.473328 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.560 local terms energy: -164.451304 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -427.543911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.543911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.545044 (E_RNA) where: Base-Base interactions energy: -292.694 where: short stacking energy: -136.578 Base-Backbone interact. energy: 3.851 local terms energy: -138.701614 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -390.298615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.298615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.535317 (E_RNA) where: Base-Base interactions energy: -291.139 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.384 local terms energy: -99.012466 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -378.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.680536 (E_RNA) where: Base-Base interactions energy: -256.171 where: short stacking energy: -112.024 Base-Backbone interact. energy: -2.217 local terms energy: -120.292393 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -638.353940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.353940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.409204 (E_RNA) where: Base-Base interactions energy: -451.585 where: short stacking energy: -198.334 Base-Backbone interact. energy: -0.330 local terms energy: -186.494792 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -55.076 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -625.101788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.101788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.246143 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -192.553 Base-Backbone interact. energy: -1.160 local terms energy: -191.691738 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -60.293 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -601.446040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.629830 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -190.347 Base-Backbone interact. energy: -0.219 local terms energy: -171.671311 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -594.190125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.190125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512760 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -183.997 Base-Backbone interact. energy: 0.384 local terms energy: -172.794354 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -591.404280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465464 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -182.366 Base-Backbone interact. energy: -0.068 local terms energy: -177.648956 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -568.017977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.017977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825891 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -179.925 Base-Backbone interact. energy: -0.001 local terms energy: -176.465837 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -566.561361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.561361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.039912 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -183.145 Base-Backbone interact. energy: -0.085 local terms energy: -171.977638 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -418.820305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.820305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.046307 (E_RNA) where: Base-Base interactions energy: -287.585 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.129 local terms energy: -131.332961 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -391.834864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.834864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.123117 (E_RNA) where: Base-Base interactions energy: -268.189 where: short stacking energy: -122.477 Base-Backbone interact. energy: 0.248 local terms energy: -124.181995 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -348.611025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.611025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.786613 (E_RNA) where: Base-Base interactions energy: -234.145 where: short stacking energy: -98.558 Base-Backbone interact. energy: 0.226 local terms energy: -114.867945 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -630.308067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.308067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.354033 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -192.876 Base-Backbone interact. energy: -0.276 local terms energy: -186.479150 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -630.135211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.188746 (E_RNA) where: Base-Base interactions energy: -447.984 where: short stacking energy: -192.821 Base-Backbone interact. energy: -0.625 local terms energy: -181.580062 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -612.393873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.393873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.433407 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -186.057 Base-Backbone interact. energy: -0.007 local terms energy: -180.639198 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -605.198875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238918 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -192.848 Base-Backbone interact. energy: -0.413 local terms energy: -188.915999 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -593.655977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768563 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -184.793 Base-Backbone interact. energy: -0.505 local terms energy: -177.445409 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -54.434 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -583.895780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.895780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980701 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -192.876 Base-Backbone interact. energy: 1.419 local terms energy: -164.891361 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -552.815196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.815196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946388 (E_RNA) where: Base-Base interactions energy: -377.582 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.593 local terms energy: -174.770876 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -408.945306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.945306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.468729 (E_RNA) where: Base-Base interactions energy: -278.100 where: short stacking energy: -117.374 Base-Backbone interact. energy: -1.141 local terms energy: -130.228274 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -397.942495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.942495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.508363 (E_RNA) where: Base-Base interactions energy: -272.318 where: short stacking energy: -121.160 Base-Backbone interact. energy: 1.539 local terms energy: -127.729257 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -328.188121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.188121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.426702 (E_RNA) where: Base-Base interactions energy: -215.906 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.495 local terms energy: -112.025912 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -624.835525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.835525 (E_RNA) where: Base-Base interactions energy: -443.679 where: short stacking energy: -198.067 Base-Backbone interact. energy: -0.046 local terms energy: -181.110957 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -629.208697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.208697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.278648 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -195.023 Base-Backbone interact. energy: -0.138 local terms energy: -187.147642 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -611.841841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.841841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903982 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -189.122 Base-Backbone interact. energy: -0.243 local terms energy: -182.728832 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -599.141365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.141365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232462 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -182.846 Base-Backbone interact. energy: -0.675 local terms energy: -176.225514 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -577.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706020 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -183.309 Base-Backbone interact. energy: -0.708 local terms energy: -168.429725 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -606.448427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.448427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.470135 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -180.119 Base-Backbone interact. energy: -1.236 local terms energy: -176.231481 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -544.582406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.582406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947590 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.491 local terms energy: -160.060096 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -434.164159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.164159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.319909 (E_RNA) where: Base-Base interactions energy: -295.040 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.181 local terms energy: -139.099014 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -396.295986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.383627 (E_RNA) where: Base-Base interactions energy: -268.992 where: short stacking energy: -120.900 Base-Backbone interact. energy: -1.994 local terms energy: -125.397759 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -327.767316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.767316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.344946 (E_RNA) where: Base-Base interactions energy: -205.277 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.216 local terms energy: -122.852056 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.578 (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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -625.586433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.586433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.712903 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -201.044 Base-Backbone interact. energy: -0.036 local terms energy: -180.986767 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -621.852976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.852976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.918761 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -198.608 Base-Backbone interact. energy: 0.892 local terms energy: -183.493957 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -618.659855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.687910 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.625 local terms energy: -179.168424 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -601.111402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190383 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -180.220 Base-Backbone interact. energy: -0.360 local terms energy: -173.857272 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -556.891107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.891107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009272 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -168.341 Base-Backbone interact. energy: 0.585 local terms energy: -163.532608 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -561.097512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.097512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405775 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -175.705 Base-Backbone interact. energy: -0.097 local terms energy: -161.823606 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -558.046702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.165012 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -175.699 Base-Backbone interact. energy: -1.108 local terms energy: -174.068657 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -423.688010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.759350 (E_RNA) where: Base-Base interactions energy: -297.489 where: short stacking energy: -141.287 Base-Backbone interact. energy: -1.925 local terms energy: -124.346135 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -379.187332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.187332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.238881 (E_RNA) where: Base-Base interactions energy: -263.187 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.772 local terms energy: -115.280386 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -314.177806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.177806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.589570 (E_RNA) where: Base-Base interactions energy: -187.096 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.576 local terms energy: -126.917510 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -631.888832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.888832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.138273 (E_RNA) where: Base-Base interactions energy: -449.466 where: short stacking energy: -196.294 Base-Backbone interact. energy: -0.660 local terms energy: -182.012349 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -611.498569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.612460 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -190.668 Base-Backbone interact. energy: -0.063 local terms energy: -180.988094 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -609.846812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.846812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038408 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -193.518 Base-Backbone interact. energy: -1.558 local terms energy: -183.358217 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -608.758447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.758447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.892523 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -189.126 Base-Backbone interact. energy: -0.481 local terms energy: -182.960246 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -563.299249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312675 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -166.584 Base-Backbone interact. energy: 0.312 local terms energy: -166.230637 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -561.250235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.250235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422392 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.829 local terms energy: -165.250935 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -549.276642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313295 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -185.575 Base-Backbone interact. energy: -0.331 local terms energy: -165.975326 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -468.168860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.168860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.219127 (E_RNA) where: Base-Base interactions energy: -314.217 where: short stacking energy: -144.581 Base-Backbone interact. energy: -0.209 local terms energy: -153.793952 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -398.917657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.917657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.084670 (E_RNA) where: Base-Base interactions energy: -270.679 where: short stacking energy: -131.803 Base-Backbone interact. energy: -0.243 local terms energy: -128.162537 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -326.835808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.835808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.906189 (E_RNA) where: Base-Base interactions energy: -211.515 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.157 local terms energy: -115.233970 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -631.380884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.380884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.578250 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -195.579 Base-Backbone interact. energy: -0.025 local terms energy: -185.581076 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -621.599796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.599796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.789311 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -189.772 Base-Backbone interact. energy: -0.615 local terms energy: -182.804200 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -612.668116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.668116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.703996 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.257 local terms energy: -180.775439 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -586.886752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906049 (E_RNA) where: Base-Base interactions energy: -410.778 where: short stacking energy: -182.686 Base-Backbone interact. energy: -0.206 local terms energy: -175.921525 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -606.575388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.700898 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -177.836 Base-Backbone interact. energy: -0.264 local terms energy: -179.375650 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -603.453738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.453738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.542826 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -183.417 Base-Backbone interact. energy: -0.295 local terms energy: -176.435669 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -549.972422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.972422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.072905 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.314 local terms energy: -162.667072 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -458.591146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.591146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.883885 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -132.207 Base-Backbone interact. energy: 0.632 local terms energy: -142.340385 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -373.481563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.481563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.627583 (E_RNA) where: Base-Base interactions energy: -252.660 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.625 local terms energy: -120.342996 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -336.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.761915 (E_RNA) where: Base-Base interactions energy: -210.073 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.218 local terms energy: -126.470957 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -632.460764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.460764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.580651 (E_RNA) where: Base-Base interactions energy: -444.557 where: short stacking energy: -196.885 Base-Backbone interact. energy: 0.269 local terms energy: -188.293356 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -622.562776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.562776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.962202 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -196.470 Base-Backbone interact. energy: -0.580 local terms energy: -188.434972 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -617.131102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.131102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.131268 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -182.943 Base-Backbone interact. energy: -1.554 local terms energy: -185.494394 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -586.198453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.198453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220791 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -164.670 Base-Backbone interact. energy: -1.482 local terms energy: -159.425307 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -579.748413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313944 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -173.958 Base-Backbone interact. energy: -1.373 local terms energy: -174.182625 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -564.385639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.385639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.733538 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.934 local terms energy: -167.523524 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -546.622432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.622432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070860 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -181.422 Base-Backbone interact. energy: -1.039 local terms energy: -166.691567 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -465.961565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.961565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.383110 (E_RNA) where: Base-Base interactions energy: -326.779 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.586 local terms energy: -139.018753 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -391.217318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.217318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.643649 (E_RNA) where: Base-Base interactions energy: -264.947 where: short stacking energy: -123.731 Base-Backbone interact. energy: -0.161 local terms energy: -126.536385 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -304.876132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.876132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.120002 (E_RNA) where: Base-Base interactions energy: -196.102 where: short stacking energy: -104.709 Base-Backbone interact. energy: -1.291 local terms energy: -107.726575 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -629.218405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.218405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.268511 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -198.414 Base-Backbone interact. energy: -0.298 local terms energy: -186.098423 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -624.802427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.802427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.902884 (E_RNA) where: Base-Base interactions energy: -442.190 where: short stacking energy: -189.325 Base-Backbone interact. energy: -0.013 local terms energy: -182.699298 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -615.572845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.572845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.685730 (E_RNA) where: Base-Base interactions energy: -438.846 where: short stacking energy: -182.374 Base-Backbone interact. energy: -0.281 local terms energy: -176.558779 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -607.122357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.122357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122357 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -192.635 Base-Backbone interact. energy: -0.128 local terms energy: -176.756175 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -573.820029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850488 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.492 local terms energy: -169.611508 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -568.397882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.397882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464647 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.326 local terms energy: -181.461376 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -564.003941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.208392 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -183.427 Base-Backbone interact. energy: -0.606 local terms energy: -158.863961 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -431.024667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.024667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.529924 (E_RNA) where: Base-Base interactions energy: -297.147 where: short stacking energy: -130.011 Base-Backbone interact. energy: 3.312 local terms energy: -137.694636 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -417.193020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.193020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.255925 (E_RNA) where: Base-Base interactions energy: -281.567 where: short stacking energy: -134.260 Base-Backbone interact. energy: 1.784 local terms energy: -137.472903 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -314.032256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.032256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.382302 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.485 local terms energy: -122.570548 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -629.832628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.832628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.850420 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -196.415 Base-Backbone interact. energy: -0.591 local terms energy: -189.781285 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -624.454477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.454477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.480792 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -187.395 Base-Backbone interact. energy: -0.287 local terms energy: -193.256018 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -602.135358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.135358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291336 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -192.387 Base-Backbone interact. energy: -0.407 local terms energy: -171.085511 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -599.932112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.932112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962364 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -185.903 Base-Backbone interact. energy: -0.410 local terms energy: -181.564225 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -581.690528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132366 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -176.671 Base-Backbone interact. energy: -0.941 local terms energy: -180.560193 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -59.090 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -567.302214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386816 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -179.470 Base-Backbone interact. energy: -0.520 local terms energy: -154.587644 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -576.782046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341340 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -181.871 Base-Backbone interact. energy: -0.127 local terms energy: -167.040206 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -417.987611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.987611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.059080 (E_RNA) where: Base-Base interactions energy: -286.407 where: short stacking energy: -143.388 Base-Backbone interact. energy: -0.174 local terms energy: -131.478020 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -398.016567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.016567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.222200 (E_RNA) where: Base-Base interactions energy: -262.156 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.894 local terms energy: -135.171971 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -304.737758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.737758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.067592 (E_RNA) where: Base-Base interactions energy: -185.774 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.116 local terms energy: -119.177613 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -626.212736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.212736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.353652 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -195.948 Base-Backbone interact. energy: -0.254 local terms energy: -186.505684 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -626.260124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.317194 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -192.609 Base-Backbone interact. energy: -1.690 local terms energy: -184.389451 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -605.568592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.935902 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -182.819 Base-Backbone interact. energy: -0.153 local terms energy: -180.315163 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -590.387689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692960 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -191.548 Base-Backbone interact. energy: -0.008 local terms energy: -179.288102 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -572.404504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930789 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -175.548 Base-Backbone interact. energy: -0.517 local terms energy: -192.796709 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -598.814830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.127858 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -191.415 Base-Backbone interact. energy: -0.894 local terms energy: -171.097117 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -564.687660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.687660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.782247 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.672 local terms energy: -170.294985 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -386.718558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.718558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.285236 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -115.534 Base-Backbone interact. energy: -0.771 local terms energy: -134.118145 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -368.517336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.517336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.607496 (E_RNA) where: Base-Base interactions energy: -235.790 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.092 local terms energy: -132.725728 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -306.417222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.417222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.611283 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -99.234 Base-Backbone interact. energy: 2.071 local terms energy: -113.235303 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -635.007694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.007694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.108412 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -193.318 Base-Backbone interact. energy: -0.836 local terms energy: -185.272802 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -621.258448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.258448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.380561 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -188.771 Base-Backbone interact. energy: -1.654 local terms energy: -185.492469 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -601.638153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705769 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -186.361 Base-Backbone interact. energy: -0.827 local terms energy: -181.871384 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -595.827548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106550 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -178.167 Base-Backbone interact. energy: -1.890 local terms energy: -184.646105 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -588.601513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.683801 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -194.412 Base-Backbone interact. energy: -0.795 local terms energy: -161.774540 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -566.166841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236554 (E_RNA) where: Base-Base interactions energy: -399.924 where: short stacking energy: -179.602 Base-Backbone interact. energy: -0.289 local terms energy: -166.023044 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -575.448901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.596985 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -177.045 Base-Backbone interact. energy: 0.831 local terms energy: -175.521988 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -431.631609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.631609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.787105 (E_RNA) where: Base-Base interactions energy: -296.768 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.992 local terms energy: -134.027102 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -329.989687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.989687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.015859 (E_RNA) where: Base-Base interactions energy: -217.048 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.348 local terms energy: -112.619738 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -300.422727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.422727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.690998 (E_RNA) where: Base-Base interactions energy: -193.002 where: short stacking energy: -110.707 Base-Backbone interact. energy: 1.559 local terms energy: -109.247438 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -637.027018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.027018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.078994 (E_RNA) where: Base-Base interactions energy: -448.555 where: short stacking energy: -195.180 Base-Backbone interact. energy: -0.013 local terms energy: -188.510984 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -623.150228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.252089 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -193.837 Base-Backbone interact. energy: 0.812 local terms energy: -185.034938 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -604.699506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.699506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100851 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -192.152 Base-Backbone interact. energy: -0.652 local terms energy: -183.240255 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -604.737540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.737540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094880 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -191.178 Base-Backbone interact. energy: -0.365 local terms energy: -179.752660 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -589.548586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766791 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -184.975 Base-Backbone interact. energy: -0.997 local terms energy: -171.804790 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -576.582535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689189 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -179.213 Base-Backbone interact. energy: -0.307 local terms energy: -163.017986 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -542.414603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.414603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019215 (E_RNA) where: Base-Base interactions energy: -382.163 where: short stacking energy: -176.456 Base-Backbone interact. energy: -1.179 local terms energy: -159.677365 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -462.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.522505 (E_RNA) where: Base-Base interactions energy: -316.392 where: short stacking energy: -153.755 Base-Backbone interact. energy: -1.054 local terms energy: -145.076669 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -354.019873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.019873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.070387 (E_RNA) where: Base-Base interactions energy: -221.413 where: short stacking energy: -111.962 Base-Backbone interact. energy: -2.020 local terms energy: -130.637187 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -295.373860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.373860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.461919 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -89.813 Base-Backbone interact. energy: -1.203 local terms energy: -96.829147 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -633.753111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.753111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.782238 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -193.840 Base-Backbone interact. energy: -0.065 local terms energy: -197.570810 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -620.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.531658 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -193.331 Base-Backbone interact. energy: -0.112 local terms energy: -180.151018 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -618.747953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.747953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.792657 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -195.953 Base-Backbone interact. energy: -0.001 local terms energy: -183.335439 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -617.127834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.127834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.288961 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -193.015 Base-Backbone interact. energy: -0.802 local terms energy: -180.746695 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -580.229402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289000 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -185.128 Base-Backbone interact. energy: -0.799 local terms energy: -166.723996 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -590.672153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.672153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702237 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -180.012 Base-Backbone interact. energy: -0.293 local terms energy: -175.858286 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -538.982769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.982769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.602128 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.939 local terms energy: -165.565799 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -425.651828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.651828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.848990 (E_RNA) where: Base-Base interactions energy: -285.352 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.272 local terms energy: -140.225549 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -338.079272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.079272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.340426 (E_RNA) where: Base-Base interactions energy: -193.876 where: short stacking energy: -107.255 Base-Backbone interact. energy: -1.019 local terms energy: -143.445484 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -307.039394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.039394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.181613 (E_RNA) where: Base-Base interactions energy: -184.290 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.457 local terms energy: -122.434285 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -630.198026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.198026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.224287 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -195.952 Base-Backbone interact. energy: -0.911 local terms energy: -179.413682 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -613.357388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.378022 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.760 local terms energy: -181.165565 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -613.775925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.775925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.815697 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -189.822 Base-Backbone interact. energy: -1.275 local terms energy: -178.403207 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -605.468405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.572106 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -186.760 Base-Backbone interact. energy: -1.053 local terms energy: -181.102475 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -578.828143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.828143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.908674 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -179.220 Base-Backbone interact. energy: -0.314 local terms energy: -171.696148 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -591.943999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011875 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -190.613 Base-Backbone interact. energy: 0.126 local terms energy: -171.687422 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -523.290012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.674391 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.768 local terms energy: -171.603212 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -447.732668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.732668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.901866 (E_RNA) where: Base-Base interactions energy: -290.853 where: short stacking energy: -122.711 Base-Backbone interact. energy: 0.850 local terms energy: -157.899124 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -335.663802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.663802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.804687 (E_RNA) where: Base-Base interactions energy: -209.819 where: short stacking energy: -108.814 Base-Backbone interact. energy: -0.695 local terms energy: -125.290821 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -305.137446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.137446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.236003 (E_RNA) where: Base-Base interactions energy: -181.427 where: short stacking energy: -79.779 Base-Backbone interact. energy: -0.138 local terms energy: -123.670721 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -612.822663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931781 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -200.560 Base-Backbone interact. energy: 0.016 local terms energy: -185.802168 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -615.735678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.735678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769152 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -197.496 Base-Backbone interact. energy: -0.003 local terms energy: -174.900361 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -624.959780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.959780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.984162 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -192.891 Base-Backbone interact. energy: -0.623 local terms energy: -190.754312 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -610.014750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.014750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.349084 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -196.488 Base-Backbone interact. energy: -0.132 local terms energy: -184.718220 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -591.711702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.810251 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -177.217 Base-Backbone interact. energy: -0.126 local terms energy: -177.764890 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -574.238536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438568 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -178.987 Base-Backbone interact. energy: -0.449 local terms energy: -164.684389 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -489.677943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.677943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.691921 (E_RNA) where: Base-Base interactions energy: -336.860 where: short stacking energy: -140.244 Base-Backbone interact. energy: -1.497 local terms energy: -151.335673 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -421.243104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.243104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.398399 (E_RNA) where: Base-Base interactions energy: -291.261 where: short stacking energy: -119.477 Base-Backbone interact. energy: 1.783 local terms energy: -131.920750 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -362.025444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.025444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.075132 (E_RNA) where: Base-Base interactions energy: -240.959 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.082 local terms energy: -121.034162 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -313.269312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.269312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.606497 (E_RNA) where: Base-Base interactions energy: -208.278 where: short stacking energy: -102.633 Base-Backbone interact. energy: 1.193 local terms energy: -106.521949 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -615.640715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.640715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.699779 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -195.085 Base-Backbone interact. energy: -1.357 local terms energy: -188.061929 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -631.380023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.380023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.430410 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -195.459 Base-Backbone interact. energy: -0.001 local terms energy: -194.821222 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -56.429 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -591.955802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006481 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -183.917 Base-Backbone interact. energy: -0.138 local terms energy: -175.140492 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -607.343879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519341 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -183.512 Base-Backbone interact. energy: -0.861 local terms energy: -186.008453 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -582.570878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831909 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -178.443 Base-Backbone interact. energy: -0.059 local terms energy: -165.516114 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -575.659184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729073 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -176.978 Base-Backbone interact. energy: -0.340 local terms energy: -181.081072 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -459.294128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.294128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.376504 (E_RNA) where: Base-Base interactions energy: -306.403 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.122 local terms energy: -152.852079 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -417.706472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.706472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.713577 (E_RNA) where: Base-Base interactions energy: -290.341 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.828 local terms energy: -126.544579 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -350.740489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.740489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.182616 (E_RNA) where: Base-Base interactions energy: -223.596 where: short stacking energy: -114.202 Base-Backbone interact. energy: -1.330 local terms energy: -126.256854 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -334.345415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.345415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.345415 (E_RNA) where: Base-Base interactions energy: -191.432 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.620 local terms energy: -142.292849 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -633.945649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.945649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.976502 (E_RNA) where: Base-Base interactions energy: -446.637 where: short stacking energy: -206.546 Base-Backbone interact. energy: -0.792 local terms energy: -186.546926 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -612.052958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.052958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.086098 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -195.441 Base-Backbone interact. energy: -0.845 local terms energy: -179.656890 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -613.679993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.679993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.830772 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -198.419 Base-Backbone interact. energy: -0.024 local terms energy: -172.137064 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -582.357304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.357304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.387921 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.570 local terms energy: -164.848226 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -592.774640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.914955 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -181.147 Base-Backbone interact. energy: -0.488 local terms energy: -179.536225 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -581.954346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.954346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241855 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -183.373 Base-Backbone interact. energy: -2.019 local terms energy: -173.493329 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -477.892538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.892538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.133437 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.719 local terms energy: -145.324065 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -427.322207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.322207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.340914 (E_RNA) where: Base-Base interactions energy: -284.448 where: short stacking energy: -116.230 Base-Backbone interact. energy: -1.206 local terms energy: -141.686297 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -328.510814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.510814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.857365 (E_RNA) where: Base-Base interactions energy: -199.928 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.219 local terms energy: -128.710652 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -323.295364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.295364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.726034 (E_RNA) where: Base-Base interactions energy: -199.846 where: short stacking energy: -101.712 Base-Backbone interact. energy: -0.527 local terms energy: -123.352134 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -629.048358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.048358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.300859 (E_RNA) where: Base-Base interactions energy: -447.504 where: short stacking energy: -192.542 Base-Backbone interact. energy: -0.164 local terms energy: -181.632174 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -606.391820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.391820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.404133 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -186.627 Base-Backbone interact. energy: -0.134 local terms energy: -181.120755 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -614.061985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.061985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.356467 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -195.682 Base-Backbone interact. energy: -0.032 local terms energy: -181.996105 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -589.888572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069458 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -195.147 Base-Backbone interact. energy: -1.265 local terms energy: -173.852725 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -593.204429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349358 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -187.174 Base-Backbone interact. energy: -0.483 local terms energy: -165.753409 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -579.564854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617814 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -181.127 Base-Backbone interact. energy: -0.013 local terms energy: -170.300711 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -496.509398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.509398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.809390 (E_RNA) where: Base-Base interactions energy: -353.554 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.171 local terms energy: -143.084692 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -460.368073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.368073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.778999 (E_RNA) where: Base-Base interactions energy: -322.346 where: short stacking energy: -142.676 Base-Backbone interact. energy: 0.044 local terms energy: -138.476853 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -314.190438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.190438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.341657 (E_RNA) where: Base-Base interactions energy: -200.046 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.170 local terms energy: -114.125385 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -367.579590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.579590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.137362 (E_RNA) where: Base-Base interactions energy: -244.005 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.992 local terms energy: -123.140680 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -638.136702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.136702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.162225 (E_RNA) where: Base-Base interactions energy: -444.351 where: short stacking energy: -200.663 Base-Backbone interact. energy: -1.021 local terms energy: -192.789496 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -602.255102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255102 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -179.472 Base-Backbone interact. energy: -2.069 local terms energy: -179.115812 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -603.835757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106594 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -198.611 Base-Backbone interact. energy: -0.020 local terms energy: -172.717258 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -596.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394570 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -183.961 Base-Backbone interact. energy: -0.023 local terms energy: -182.742673 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -571.947986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212547 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -183.105 Base-Backbone interact. energy: -0.076 local terms energy: -167.263520 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -593.277257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543030 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.316 local terms energy: -173.453266 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -468.895805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.895805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.037355 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.323 local terms energy: -149.994621 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -487.547253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.547253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.624855 (E_RNA) where: Base-Base interactions energy: -330.300 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.871 local terms energy: -156.454184 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -411.527646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.527646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.739232 (E_RNA) where: Base-Base interactions energy: -277.876 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.734 local terms energy: -133.128906 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -293.936044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.936044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.000831 (E_RNA) where: Base-Base interactions energy: -185.824 where: short stacking energy: -98.676 Base-Backbone interact. energy: 1.910 local terms energy: -111.086422 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -637.888053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.888053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.888053 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -189.789 Base-Backbone interact. energy: -0.633 local terms energy: -190.530585 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -623.271672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.271672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.357724 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -194.301 Base-Backbone interact. energy: -0.163 local terms energy: -194.704160 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -615.025439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.025439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.205418 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -192.920 Base-Backbone interact. energy: -0.049 local terms energy: -183.589924 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -595.460646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044000 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -185.738 Base-Backbone interact. energy: -0.038 local terms energy: -185.346006 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -573.981304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014704 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.175 local terms energy: -168.997265 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -604.643458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.643458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643458 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -190.433 Base-Backbone interact. energy: -0.011 local terms energy: -162.385492 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -511.142210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.142210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398284 (E_RNA) where: Base-Base interactions energy: -356.104 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.784 local terms energy: -154.509994 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -481.892930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.892930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.380959 (E_RNA) where: Base-Base interactions energy: -328.945 where: short stacking energy: -147.772 Base-Backbone interact. energy: -1.577 local terms energy: -151.859033 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -434.485438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.485438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.687168 (E_RNA) where: Base-Base interactions energy: -285.954 where: short stacking energy: -130.043 Base-Backbone interact. energy: 1.817 local terms energy: -150.550007 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -329.415537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.415537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.590032 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.526 local terms energy: -129.556998 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -625.343930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.343930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.363581 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -198.937 Base-Backbone interact. energy: 0.064 local terms energy: -191.064931 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -634.481717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.481717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.481717 (E_RNA) where: Base-Base interactions energy: -453.924 where: short stacking energy: -197.109 Base-Backbone interact. energy: -0.130 local terms energy: -180.428378 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -611.828174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.828174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842852 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -188.993 Base-Backbone interact. energy: -0.387 local terms energy: -180.038594 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -604.073748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.283711 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -192.321 Base-Backbone interact. energy: -0.662 local terms energy: -173.591495 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -598.413385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.466443 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -182.051 Base-Backbone interact. energy: -1.413 local terms energy: -186.422535 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -564.735844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826806 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -179.233 Base-Backbone interact. energy: -0.084 local terms energy: -165.548239 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -521.403066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.403066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.629573 (E_RNA) where: Base-Base interactions energy: -351.011 where: short stacking energy: -154.146 Base-Backbone interact. energy: -1.964 local terms energy: -168.654451 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -460.953492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.953492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.298939 (E_RNA) where: Base-Base interactions energy: -294.793 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.094 local terms energy: -166.411319 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -409.849610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.849610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.975333 (E_RNA) where: Base-Base interactions energy: -281.146 where: short stacking energy: -106.935 Base-Backbone interact. energy: -1.253 local terms energy: -127.576283 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -302.922582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.922582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.220841 (E_RNA) where: Base-Base interactions energy: -183.303 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.291 local terms energy: -119.626768 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -627.930167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.930167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.941646 (E_RNA) where: Base-Base interactions energy: -438.222 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.187 local terms energy: -189.533135 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -618.740138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.740138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.857599 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -197.144 Base-Backbone interact. energy: -0.125 local terms energy: -190.642822 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -604.964824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.964824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088696 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -190.270 Base-Backbone interact. energy: -0.318 local terms energy: -171.170045 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -606.327296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.327296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366953 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -184.171 Base-Backbone interact. energy: -1.542 local terms energy: -186.828265 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -606.706102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.352926 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -194.084 Base-Backbone interact. energy: -0.214 local terms energy: -179.773661 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -569.636161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.636161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.670505 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -172.740 Base-Backbone interact. energy: -1.016 local terms energy: -156.723822 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -519.225710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478475 (E_RNA) where: Base-Base interactions energy: -367.443 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.403 local terms energy: -151.631962 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -452.750087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.750087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.769681 (E_RNA) where: Base-Base interactions energy: -319.546 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.275 local terms energy: -132.948422 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -414.271673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.271673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.678016 (E_RNA) where: Base-Base interactions energy: -275.331 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.789 local terms energy: -138.558845 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -312.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.129140 (E_RNA) where: Base-Base interactions energy: -187.943 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.084 local terms energy: -125.102346 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -636.607892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.607892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.640345 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -197.198 Base-Backbone interact. energy: -1.018 local terms energy: -192.209770 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -613.975215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.975215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.033391 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -190.294 Base-Backbone interact. energy: -0.340 local terms energy: -176.320647 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -615.421890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.421890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.885615 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -192.675 Base-Backbone interact. energy: -0.275 local terms energy: -180.058023 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -605.616934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.797370 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -177.615 Base-Backbone interact. energy: -0.317 local terms energy: -194.411165 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -572.054401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200191 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -187.904 Base-Backbone interact. energy: -0.714 local terms energy: -162.355493 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -566.277831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.277831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600195 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.118 local terms energy: -162.833674 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -445.989648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.989648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.141952 (E_RNA) where: Base-Base interactions energy: -314.030 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.949 local terms energy: -131.162514 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -505.520680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.520680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157815 (E_RNA) where: Base-Base interactions energy: -342.142 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.296 local terms energy: -163.720425 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -416.890245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.890245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.099259 (E_RNA) where: Base-Base interactions energy: -286.655 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.311 local terms energy: -130.132805 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -323.285074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.285074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.592757 (E_RNA) where: Base-Base interactions energy: -205.579 where: short stacking energy: -90.009 Base-Backbone interact. energy: -0.653 local terms energy: -117.360094 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -641.125991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.125991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.244990 (E_RNA) where: Base-Base interactions energy: -457.613 where: short stacking energy: -198.312 Base-Backbone interact. energy: -0.290 local terms energy: -183.341668 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -620.485610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.485610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.697988 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -193.644 Base-Backbone interact. energy: -0.089 local terms energy: -183.067473 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -605.351647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.544249 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -190.750 Base-Backbone interact. energy: 0.925 local terms energy: -183.340669 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -610.155483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.155483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.411819 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -184.740 Base-Backbone interact. energy: -0.744 local terms energy: -187.127453 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -588.341131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540195 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -189.376 Base-Backbone interact. energy: -0.566 local terms energy: -168.731221 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -560.360892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512874 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.347 local terms energy: -166.658798 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -439.410178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.410178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.526324 (E_RNA) where: Base-Base interactions energy: -302.034 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.263 local terms energy: -137.228834 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -480.833006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.833006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.942602 (E_RNA) where: Base-Base interactions energy: -328.405 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.849 local terms energy: -151.688630 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -411.356716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.356716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.436236 (E_RNA) where: Base-Base interactions energy: -268.421 where: short stacking energy: -133.920 Base-Backbone interact. energy: 0.857 local terms energy: -143.871704 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -300.310949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.310949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.530409 (E_RNA) where: Base-Base interactions energy: -182.379 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.533 local terms energy: -117.618847 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -627.992470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.992470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.992470 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -197.953 Base-Backbone interact. energy: -0.065 local terms energy: -187.953038 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -623.136338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.136338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.197681 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -195.736 Base-Backbone interact. energy: 0.628 local terms energy: -184.897308 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -619.896788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.896788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.130477 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.053 local terms energy: -187.372208 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -608.051206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093402 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -187.899 Base-Backbone interact. energy: -0.771 local terms energy: -176.775874 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -573.619787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.619787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.648478 (E_RNA) where: Base-Base interactions energy: -410.914 where: short stacking energy: -182.674 Base-Backbone interact. energy: -0.394 local terms energy: -162.340993 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -573.971365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003722 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -186.324 Base-Backbone interact. energy: -0.139 local terms energy: -164.950033 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -475.314375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.314375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.668122 (E_RNA) where: Base-Base interactions energy: -328.973 where: short stacking energy: -142.543 Base-Backbone interact. energy: 0.055 local terms energy: -146.750412 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -498.507422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.507422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.559230 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.149 local terms energy: -138.345380 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -398.419486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.419486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.425085 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -128.772 Base-Backbone interact. energy: -0.415 local terms energy: -126.563961 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -310.729802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.729802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.195957 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -97.330 Base-Backbone interact. energy: -1.341 local terms energy: -115.911282 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -626.584464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.584464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.616377 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -186.632 Base-Backbone interact. energy: -0.499 local terms energy: -187.755401 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -617.499282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.499282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.618955 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -180.893 Base-Backbone interact. energy: -0.537 local terms energy: -189.825212 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -616.642470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.642470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.875917 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -195.402 Base-Backbone interact. energy: -1.341 local terms energy: -190.002673 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -597.822881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982626 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -185.446 Base-Backbone interact. energy: -0.558 local terms energy: -178.518839 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -580.289858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309811 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -185.957 Base-Backbone interact. energy: -0.437 local terms energy: -171.733781 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -574.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707260 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -178.977 Base-Backbone interact. energy: -0.519 local terms energy: -175.099549 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -505.103404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.103404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323370 (E_RNA) where: Base-Base interactions energy: -355.235 where: short stacking energy: -159.543 Base-Backbone interact. energy: -1.524 local terms energy: -148.564636 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -470.646256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.646256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.107799 (E_RNA) where: Base-Base interactions energy: -314.079 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.708 local terms energy: -156.321688 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -412.087765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.087765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.368024 (E_RNA) where: Base-Base interactions energy: -273.573 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.092 local terms energy: -138.703149 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -308.705154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.705154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.864256 (E_RNA) where: Base-Base interactions energy: -191.623 where: short stacking energy: -88.127 Base-Backbone interact. energy: 0.805 local terms energy: -118.046197 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -628.854359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.854359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.924301 (E_RNA) where: Base-Base interactions energy: -449.993 where: short stacking energy: -197.679 Base-Backbone interact. energy: -0.084 local terms energy: -178.846974 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -626.540815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.660203 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -193.445 Base-Backbone interact. energy: 0.718 local terms energy: -188.166760 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -613.614708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.614708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.630115 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -193.483 Base-Backbone interact. energy: -0.876 local terms energy: -175.697363 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -593.570046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596381 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -192.223 Base-Backbone interact. energy: -0.867 local terms energy: -171.156419 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -591.677762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858075 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -183.610 Base-Backbone interact. energy: -0.032 local terms energy: -164.815243 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -568.105068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236238 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -173.196 Base-Backbone interact. energy: 0.211 local terms energy: -169.823873 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -500.926735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.926735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.252685 (E_RNA) where: Base-Base interactions energy: -344.039 where: short stacking energy: -167.642 Base-Backbone interact. energy: -1.605 local terms energy: -155.609010 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -430.621410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.621410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.006048 (E_RNA) where: Base-Base interactions energy: -280.093 where: short stacking energy: -135.077 Base-Backbone interact. energy: 0.695 local terms energy: -151.608361 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -406.894256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.894256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.199980 (E_RNA) where: Base-Base interactions energy: -277.116 where: short stacking energy: -125.337 Base-Backbone interact. energy: -1.112 local terms energy: -128.972051 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -297.571845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.571845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.940079 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -91.845 Base-Backbone interact. energy: -0.629 local terms energy: -117.086522 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -621.412288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.412288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.424488 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -179.437 Base-Backbone interact. energy: -0.382 local terms energy: -181.585890 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -624.815712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.815712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.065901 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -200.839 Base-Backbone interact. energy: -1.590 local terms energy: -179.358449 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -620.751712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.751712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.868358 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -195.566 Base-Backbone interact. energy: -0.231 local terms energy: -175.285692 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -610.560470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.921037 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -189.482 Base-Backbone interact. energy: -0.020 local terms energy: -177.683597 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -591.113238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249481 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -187.715 Base-Backbone interact. energy: -0.837 local terms energy: -176.349396 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -570.361919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679767 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -166.379 Base-Backbone interact. energy: -1.895 local terms energy: -177.352667 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -506.755326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.755326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072745 (E_RNA) where: Base-Base interactions energy: -357.296 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.143 local terms energy: -149.634215 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -428.707001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.707001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.809537 (E_RNA) where: Base-Base interactions energy: -298.281 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.361 local terms energy: -130.167270 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -421.434795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.828515 (E_RNA) where: Base-Base interactions energy: -276.138 where: short stacking energy: -118.606 Base-Backbone interact. energy: 1.011 local terms energy: -146.701728 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -302.757986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.757986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.095714 (E_RNA) where: Base-Base interactions energy: -190.766 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.830 local terms energy: -111.499435 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -632.050760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.050760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.124158 (E_RNA) where: Base-Base interactions energy: -450.708 where: short stacking energy: -195.598 Base-Backbone interact. energy: -0.292 local terms energy: -181.124094 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -616.760536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.760536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.785421 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -191.034 Base-Backbone interact. energy: -0.659 local terms energy: -174.155636 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -616.247985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.247985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.391626 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -195.481 Base-Backbone interact. energy: -0.568 local terms energy: -183.495077 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -596.462077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897855 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -186.802 Base-Backbone interact. energy: -0.529 local terms energy: -170.203929 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -591.121312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173669 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -186.698 Base-Backbone interact. energy: -1.061 local terms energy: -171.520118 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -577.425086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541760 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -180.893 Base-Backbone interact. energy: -0.012 local terms energy: -173.292156 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -525.506071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.506071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.527834 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -159.238 Base-Backbone interact. energy: 0.943 local terms energy: -158.253852 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -427.529013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.529013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.883532 (E_RNA) where: Base-Base interactions energy: -280.989 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.759 local terms energy: -146.135040 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -397.196913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.196913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.290487 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.860 local terms energy: -140.529773 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -326.030165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.030165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.198928 (E_RNA) where: Base-Base interactions energy: -207.879 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.383 local terms energy: -117.936979 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -639.392766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.392766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.430332 (E_RNA) where: Base-Base interactions energy: -448.255 where: short stacking energy: -189.843 Base-Backbone interact. energy: -0.291 local terms energy: -190.884491 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -614.313303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.313303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352654 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -196.165 Base-Backbone interact. energy: -0.314 local terms energy: -176.086032 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -604.511112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.511112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.624831 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -182.758 Base-Backbone interact. energy: -0.954 local terms energy: -174.745358 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -609.674841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.674841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.086016 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -195.119 Base-Backbone interact. energy: 0.328 local terms energy: -176.363485 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -593.387627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452784 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -188.678 Base-Backbone interact. energy: -0.298 local terms energy: -172.067767 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -580.551298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569658 (E_RNA) where: Base-Base interactions energy: -406.309 where: short stacking energy: -186.489 Base-Backbone interact. energy: -0.380 local terms energy: -173.880582 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -557.958264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027183 (E_RNA) where: Base-Base interactions energy: -392.732 where: short stacking energy: -169.011 Base-Backbone interact. energy: -1.768 local terms energy: -163.526900 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -402.506718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.634000 (E_RNA) where: Base-Base interactions energy: -274.905 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.591 local terms energy: -127.138250 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -413.672015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.672015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.839863 (E_RNA) where: Base-Base interactions energy: -282.910 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.193 local terms energy: -130.737652 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -313.237512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.237512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.385807 (E_RNA) where: Base-Base interactions energy: -204.015 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.114 local terms energy: -109.256280 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -631.701799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.701799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.784898 (E_RNA) where: Base-Base interactions energy: -449.850 where: short stacking energy: -190.479 Base-Backbone interact. energy: -0.003 local terms energy: -181.931537 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -611.713406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.713406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.794819 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -188.269 Base-Backbone interact. energy: -0.024 local terms energy: -177.437893 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -621.743974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.743974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.775357 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -196.271 Base-Backbone interact. energy: 0.025 local terms energy: -184.976787 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -607.068257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.068257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.167981 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -184.805 Base-Backbone interact. energy: -0.430 local terms energy: -179.704627 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -613.707621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.866791 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -186.399 Base-Backbone interact. energy: -0.119 local terms energy: -182.420248 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -583.125305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238180 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -184.102 Base-Backbone interact. energy: -0.027 local terms energy: -183.024479 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -531.096173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220051 (E_RNA) where: Base-Base interactions energy: -379.106 where: short stacking energy: -167.942 Base-Backbone interact. energy: -1.432 local terms energy: -150.681460 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -418.211473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.211473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.304365 (E_RNA) where: Base-Base interactions energy: -268.661 where: short stacking energy: -124.776 Base-Backbone interact. energy: -1.311 local terms energy: -148.331582 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -402.455006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.455006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.635457 (E_RNA) where: Base-Base interactions energy: -274.295 where: short stacking energy: -129.221 Base-Backbone interact. energy: 0.073 local terms energy: -128.413234 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -319.169395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.169395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.452105 (E_RNA) where: Base-Base interactions energy: -205.726 where: short stacking energy: -93.387 Base-Backbone interact. energy: -0.015 local terms energy: -113.711451 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -631.231429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.231429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.375678 (E_RNA) where: Base-Base interactions energy: -451.410 where: short stacking energy: -194.875 Base-Backbone interact. energy: -0.339 local terms energy: -179.626843 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -618.872624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.872624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.102384 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -200.250 Base-Backbone interact. energy: -0.535 local terms energy: -181.978120 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -604.248227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425960 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -183.128 Base-Backbone interact. energy: -1.039 local terms energy: -170.174412 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -604.242641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.242641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.450470 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -194.152 Base-Backbone interact. energy: 0.552 local terms energy: -190.367728 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -591.226625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.300037 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -195.563 Base-Backbone interact. energy: -0.017 local terms energy: -171.377091 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -560.200027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399257 (E_RNA) where: Base-Base interactions energy: -390.204 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.402 local terms energy: -169.792605 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -577.631178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.004852 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -178.727 Base-Backbone interact. energy: -0.350 local terms energy: -174.569872 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -416.524604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.524604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.635679 (E_RNA) where: Base-Base interactions energy: -281.090 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.708 local terms energy: -134.837817 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -397.931983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.931983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.990518 (E_RNA) where: Base-Base interactions energy: -285.474 where: short stacking energy: -130.142 Base-Backbone interact. energy: 2.306 local terms energy: -114.821854 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -333.586311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.586311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.127835 (E_RNA) where: Base-Base interactions energy: -213.852 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.656 local terms energy: -119.620364 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -635.956198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.956198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.091474 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -193.575 Base-Backbone interact. energy: -0.752 local terms energy: -194.619584 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -618.476254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.476254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.492827 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -187.259 Base-Backbone interact. energy: -0.552 local terms energy: -181.187020 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -618.647985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.647985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.772363 (E_RNA) where: Base-Base interactions energy: -438.178 where: short stacking energy: -193.066 Base-Backbone interact. energy: 0.355 local terms energy: -180.949686 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -601.508058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671583 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -189.200 Base-Backbone interact. energy: -0.142 local terms energy: -178.626824 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -570.960063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.041954 (E_RNA) where: Base-Base interactions energy: -396.963 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.088 local terms energy: -173.990911 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -552.345201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460348 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.714 local terms energy: -163.246129 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -576.972845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101406 (E_RNA) where: Base-Base interactions energy: -408.542 where: short stacking energy: -186.207 Base-Backbone interact. energy: -0.010 local terms energy: -168.549941 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -399.220728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.220728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.475932 (E_RNA) where: Base-Base interactions energy: -270.178 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.295 local terms energy: -129.002711 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -333.256694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.256694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.313022 (E_RNA) where: Base-Base interactions energy: -214.031 where: short stacking energy: -105.237 Base-Backbone interact. energy: -0.205 local terms energy: -119.077081 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -443.917955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.917955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.084267 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.663 local terms energy: -138.194974 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -632.563785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.563785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.614992 (E_RNA) where: Base-Base interactions energy: -450.286 where: short stacking energy: -197.305 Base-Backbone interact. energy: -0.048 local terms energy: -182.280905 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -617.324784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.324784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.324784 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -191.826 Base-Backbone interact. energy: -0.065 local terms energy: -173.259826 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -630.743155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.743155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.916850 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -195.156 Base-Backbone interact. energy: -0.056 local terms energy: -185.535816 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -595.170658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.178750 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -183.253 Base-Backbone interact. energy: -0.577 local terms energy: -164.380194 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -598.629745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.629745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761311 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -183.818 Base-Backbone interact. energy: -0.370 local terms energy: -174.369655 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -558.652014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828698 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -167.424 Base-Backbone interact. energy: 0.032 local terms energy: -161.130877 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -537.451349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515476 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -153.674 Base-Backbone interact. energy: -1.361 local terms energy: -163.779036 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -422.905238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.905238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.998884 (E_RNA) where: Base-Base interactions energy: -279.870 where: short stacking energy: -144.567 Base-Backbone interact. energy: 0.446 local terms energy: -143.575449 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -327.935468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.935468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.290896 (E_RNA) where: Base-Base interactions energy: -196.652 where: short stacking energy: -91.869 Base-Backbone interact. energy: -0.523 local terms energy: -131.115084 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -394.491715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.491715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.844856 (E_RNA) where: Base-Base interactions energy: -273.647 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.411 local terms energy: -120.787034 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -632.146491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.146491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.286070 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -197.989 Base-Backbone interact. energy: -0.244 local terms energy: -190.493888 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -624.742174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.742174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.868236 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -187.327 Base-Backbone interact. energy: -0.636 local terms energy: -180.670352 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -615.927840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.927840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.140050 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -194.426 Base-Backbone interact. energy: -1.551 local terms energy: -187.105138 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -607.073556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104267 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -201.169 Base-Backbone interact. energy: -0.032 local terms energy: -185.102791 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -589.487119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.487119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885711 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -194.553 Base-Backbone interact. energy: -0.818 local terms energy: -156.865604 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -548.316558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494233 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -166.268 Base-Backbone interact. energy: -1.143 local terms energy: -170.930805 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -543.735737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.735737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.743505 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.058 local terms energy: -161.060137 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -451.314997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.314997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473705 (E_RNA) where: Base-Base interactions energy: -311.399 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.186 local terms energy: -139.888100 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -389.367793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.367793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.570354 (E_RNA) where: Base-Base interactions energy: -285.056 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.193 local terms energy: -104.322197 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -376.673203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.673203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.692941 (E_RNA) where: Base-Base interactions energy: -242.962 where: short stacking energy: -126.890 Base-Backbone interact. energy: -0.609 local terms energy: -133.121964 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -634.897845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.897845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.039296 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -192.780 Base-Backbone interact. energy: -0.034 local terms energy: -195.982640 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -624.676640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.676640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.759375 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -191.065 Base-Backbone interact. energy: -0.012 local terms energy: -179.758608 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -614.161509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.161509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.210763 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -192.503 Base-Backbone interact. energy: -1.479 local terms energy: -172.021487 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -611.139695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.201463 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -187.604 Base-Backbone interact. energy: -0.906 local terms energy: -178.203811 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -597.108372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.108372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.335633 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.480 local terms energy: -169.201715 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -550.533199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.533199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641750 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.833 local terms energy: -164.415075 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -528.885091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.885091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.410706 (E_RNA) where: Base-Base interactions energy: -373.178 where: short stacking energy: -170.760 Base-Backbone interact. energy: 3.778 local terms energy: -161.010004 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 1.526 (S_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: 501 Temperature: 1.250000 Total energy: -491.250874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.250874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.268551 (E_RNA) where: Base-Base interactions energy: -342.171 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.467 local terms energy: -148.629919 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -442.374386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.374386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.562199 (E_RNA) where: Base-Base interactions energy: -304.006 where: short stacking energy: -139.071 Base-Backbone interact. energy: -1.522 local terms energy: -137.034403 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -344.948363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.948363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.354326 (E_RNA) where: Base-Base interactions energy: -219.378 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.538 local terms energy: -125.438026 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19215157 moves confirmed later: 20040361 all moves confirmed: 39255518 percent of confirmed moves: 4.906940 current total energy: -598.012546 recalc. total energy: -598.012546 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 30115074 moves confirmed later: 33926707 all moves confirmed: 64041781 percent of confirmed moves: 8.005223 current total energy: -555.412239 recalc. total energy: -555.412239 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 28859721 moves confirmed later: 32297099 all moves confirmed: 61156820 percent of confirmed moves: 7.644603 current total energy: -572.569643 recalc. total energy: -572.569643 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19066268 moves confirmed later: 19854092 all moves confirmed: 38920360 percent of confirmed moves: 4.865045 current total energy: -554.781009 recalc. total energy: -554.781009 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 18985244 moves confirmed later: 19746806 all moves confirmed: 38732050 percent of confirmed moves: 4.841506 current total energy: -533.364276 recalc. total energy: -533.364276 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25792130 moves confirmed later: 28288628 all moves confirmed: 54080758 percent of confirmed moves: 6.760095 current total energy: -478.599997 recalc. total energy: -478.599997 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30004895 moves confirmed later: 33782045 all moves confirmed: 63786940 percent of confirmed moves: 7.973368 current total energy: -499.799894 recalc. total energy: -499.799894 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 32615425 moves confirmed later: 37070374 all moves confirmed: 69685799 percent of confirmed moves: 8.710725 current total energy: -419.045207 recalc. total energy: -419.045207 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 34897348 moves confirmed later: 39978739 all moves confirmed: 74876087 percent of confirmed moves: 9.359511 current total energy: -396.287145 recalc. total energy: -396.287145 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 31004203 moves confirmed later: 34945801 all moves confirmed: 65950004 percent of confirmed moves: 8.243751 current total energy: -219.975269 recalc. total energy: -219.975269 out arg RESULTS//1/SL1-260107-11ede596_01 Time of doing 8000000 iterations: 7368.563 seconds