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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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/SL1-260217-7c92df3b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SL1-260217-7c92df3b/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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -394.921079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.921079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.990885 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.252 local terms energy: -157.577109 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -414.719788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.719788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.994436 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -136.831 Base-Backbone interact. energy: -1.294 local terms energy: -142.512625 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -329.127575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.127575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.635428 (E_RNA) where: Base-Base interactions energy: -207.651 where: short stacking energy: -116.418 Base-Backbone interact. energy: -1.621 local terms energy: -120.363975 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -337.748011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.748011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.916175 (E_RNA) where: Base-Base interactions energy: -211.020 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.343 local terms energy: -126.552722 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -346.268371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.268371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.833568 (E_RNA) where: Base-Base interactions energy: -212.491 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.110 local terms energy: -134.232784 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -26.565 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -288.053083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.053083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.591309 (E_RNA) where: Base-Base interactions energy: -177.060 where: short stacking energy: -103.108 Base-Backbone interact. energy: 0.139 local terms energy: -112.670584 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -381.678448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.678448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.461886 (E_RNA) where: Base-Base interactions energy: -234.519 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.396 local terms energy: -147.546879 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -455.355123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.382840 (E_RNA) where: Base-Base interactions energy: -304.329 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.235 local terms energy: -150.819630 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -42.293 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -443.298320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.298320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.326019 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.183 local terms energy: -146.257463 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -342.892823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.892823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.998640 (E_RNA) where: Base-Base interactions energy: -206.596 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.698 local terms energy: -135.704642 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -24.257 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -379.403566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.403566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.490250 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.226 local terms energy: -145.978615 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -31.159 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: 5 Temperature: 1.300000 Total energy: -379.275110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.275110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.336189 (E_RNA) where: Base-Base interactions energy: -233.675 where: short stacking energy: -109.521 Base-Backbone interact. energy: -0.778 local terms energy: -144.883843 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -334.949046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.949046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.074435 (E_RNA) where: Base-Base interactions energy: -214.557 where: short stacking energy: -102.558 Base-Backbone interact. energy: -1.459 local terms energy: -119.058286 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -458.038268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.080296 (E_RNA) where: Base-Base interactions energy: -299.498 where: short stacking energy: -154.695 Base-Backbone interact. energy: -1.891 local terms energy: -156.691143 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -37.262 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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -377.255035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.255035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.739116 (E_RNA) where: Base-Base interactions energy: -231.039 where: short stacking energy: -136.839 Base-Backbone interact. energy: 1.828 local terms energy: -149.528255 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -424.166743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.166743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.434276 (E_RNA) where: Base-Base interactions energy: -274.624 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.820 local terms energy: -148.990228 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -33.072 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -422.323674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.428517 (E_RNA) where: Base-Base interactions energy: -277.565 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.113 local terms energy: -144.750434 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -34.439 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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -384.954166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.954166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.086507 (E_RNA) where: Base-Base interactions energy: -240.895 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.574 local terms energy: -143.617495 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -38.339 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -334.073331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.073331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.139839 (E_RNA) where: Base-Base interactions energy: -210.536 where: short stacking energy: -118.592 Base-Backbone interact. energy: 3.218 local terms energy: -126.822028 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -332.068883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.068883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.402870 (E_RNA) where: Base-Base interactions energy: -220.686 where: short stacking energy: -119.112 Base-Backbone interact. energy: 1.818 local terms energy: -113.535016 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -341.134258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.134258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.340126 (E_RNA) where: Base-Base interactions energy: -222.906 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.111 local terms energy: -118.323125 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -23.538 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: 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -464.967288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.967288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.067735 (E_RNA) where: Base-Base interactions energy: -298.961 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.621 local terms energy: -165.485769 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -41.773 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: 7 Temperature: 1.050000 Total energy: -421.398796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.398796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.649930 (E_RNA) where: Base-Base interactions energy: -278.863 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.772 local terms energy: -142.014477 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -355.532875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.532875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.785019 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.221 local terms energy: -142.203281 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -477.209396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.209396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.546095 (E_RNA) where: Base-Base interactions energy: -321.984 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.221 local terms energy: -155.341449 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -410.765961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.765961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.303395 (E_RNA) where: Base-Base interactions energy: -280.450 where: short stacking energy: -132.193 Base-Backbone interact. energy: -0.184 local terms energy: -130.668473 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -326.749521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.749521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.776169 (E_RNA) where: Base-Base interactions energy: -203.551 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.319 local terms energy: -122.906183 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -330.145176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.145176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.454650 (E_RNA) where: Base-Base interactions energy: -214.327 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.496 local terms energy: -115.631747 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -18.622 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -322.705416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.705416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.998845 (E_RNA) where: Base-Base interactions energy: -202.107 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.320 local terms energy: -120.572183 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -462.758784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.758784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.841490 (E_RNA) where: Base-Base interactions energy: -300.187 where: short stacking energy: -148.457 Base-Backbone interact. energy: -1.032 local terms energy: -161.622421 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -460.153977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.153977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.566186 (E_RNA) where: Base-Base interactions energy: -291.971 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.168 local terms energy: -168.427497 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -550.781611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.781611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053929 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -159.143 Base-Backbone interact. energy: -1.347 local terms energy: -161.661211 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -355.987420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.493376 (E_RNA) where: Base-Base interactions energy: -226.351 where: short stacking energy: -125.925 Base-Backbone interact. energy: -0.463 local terms energy: -130.679440 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -494.267697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.267697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.380285 (E_RNA) where: Base-Base interactions energy: -348.832 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.174 local terms energy: -145.374287 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -39.167 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -315.824174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.824174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.205800 (E_RNA) where: Base-Base interactions energy: -189.692 where: short stacking energy: -95.967 Base-Backbone interact. energy: -1.483 local terms energy: -125.030161 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -335.569537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.569537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.585607 (E_RNA) where: Base-Base interactions energy: -208.343 where: short stacking energy: -95.282 Base-Backbone interact. energy: -1.380 local terms energy: -125.862965 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -344.410445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.410445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.587264 (E_RNA) where: Base-Base interactions energy: -216.422 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.400 local terms energy: -127.765713 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -25.388 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: 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -540.039941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131902 (E_RNA) where: Base-Base interactions energy: -373.983 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.234 local terms energy: -165.915122 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -502.799137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.152332 (E_RNA) where: Base-Base interactions energy: -340.836 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.422 local terms energy: -161.894461 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -39.791 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -564.884580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.884580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330737 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -174.656 Base-Backbone interact. energy: 1.393 local terms energy: -162.896033 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -417.003516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.003516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.108007 (E_RNA) where: Base-Base interactions energy: -263.987 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.754 local terms energy: -152.367915 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -34.937 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -547.345387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.345387 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.133 local terms energy: -157.819166 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -0.000 (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: 9 Temperature: 1.200000 Total energy: -363.582970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.582970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.508437 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -117.260 Base-Backbone interact. energy: -0.484 local terms energy: -134.442363 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -345.607316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.607316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.955265 (E_RNA) where: Base-Base interactions energy: -204.461 where: short stacking energy: -109.379 Base-Backbone interact. energy: -0.320 local terms energy: -141.174110 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -25.721 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -340.051279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.051279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.311456 (E_RNA) where: Base-Base interactions energy: -216.046 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.623 local terms energy: -123.642483 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -22.083 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: 9 Temperature: 1.350000 Total energy: -336.827542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.827542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.253794 (E_RNA) where: Base-Base interactions energy: -212.831 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.428 local terms energy: -123.994278 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -24.186 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: 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -542.582156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668496 (E_RNA) where: Base-Base interactions energy: -384.435 where: short stacking energy: -178.334 Base-Backbone interact. energy: 0.050 local terms energy: -158.283577 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.289 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: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -570.451221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796383 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -178.496 Base-Backbone interact. energy: -0.754 local terms energy: -167.044206 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -54.190 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: 10 Temperature: 1.050000 Total energy: -506.364225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.364225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.615437 (E_RNA) where: Base-Base interactions energy: -347.419 where: short stacking energy: -162.197 Base-Backbone interact. energy: -1.083 local terms energy: -158.112766 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -563.851270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.851270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953198 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -172.837 Base-Backbone interact. energy: 0.016 local terms energy: -162.901271 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -417.184515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.184515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.585211 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.138 local terms energy: -156.405598 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.488 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: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -392.956225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.956225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.787203 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -116.706 Base-Backbone interact. energy: 0.841 local terms energy: -134.171733 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -418.673627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.673627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.827407 (E_RNA) where: Base-Base interactions energy: -275.022 where: short stacking energy: -119.828 Base-Backbone interact. energy: 1.979 local terms energy: -146.785207 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -365.929602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.929602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.965251 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -111.189 Base-Backbone interact. energy: 1.100 local terms energy: -123.155634 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -21.120 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -323.359702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.359702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444917 (E_RNA) where: Base-Base interactions energy: -198.724 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.088 local terms energy: -124.633645 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -21.958 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: 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: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -575.233986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294958 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.871 local terms energy: -171.717638 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -51.153 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: 11 Temperature: 1.000000 Total energy: -533.994883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.994883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003768 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.377 local terms energy: -171.292085 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -42.763 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -578.275200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690317 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.102 local terms energy: -178.524026 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -55.433 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -528.864545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.864545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092229 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.676 local terms energy: -169.225404 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.619 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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -416.671754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.671754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.332077 (E_RNA) where: Base-Base interactions energy: -279.025 where: short stacking energy: -132.726 Base-Backbone interact. energy: -1.202 local terms energy: -137.104702 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -370.156333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.156333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.646377 (E_RNA) where: Base-Base interactions energy: -230.350 where: short stacking energy: -114.254 Base-Backbone interact. energy: -0.505 local terms energy: -139.791542 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -408.975399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.975399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.089281 (E_RNA) where: Base-Base interactions energy: -277.904 where: short stacking energy: -115.936 Base-Backbone interact. energy: -1.369 local terms energy: -129.816063 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -318.647685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.647685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.651586 (E_RNA) where: Base-Base interactions energy: -188.131 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.527 local terms energy: -129.993678 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -16.341 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -301.883423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.883423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.942365 (E_RNA) where: Base-Base interactions energy: -201.211 where: short stacking energy: -89.065 Base-Backbone interact. energy: -0.236 local terms energy: -100.495556 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -14.119 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: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -604.935312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.935312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.981855 (E_RNA) where: Base-Base interactions energy: -422.843 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.096 local terms energy: -182.042428 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: -595.070175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136242 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -180.969 Base-Backbone interact. energy: -0.404 local terms energy: -179.600830 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -534.758229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.758229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186014 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.614 local terms energy: -168.021967 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -553.418111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.418111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623929 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -177.915 Base-Backbone interact. energy: -0.520 local terms energy: -163.606727 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.029 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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -446.765253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.060773 (E_RNA) where: Base-Base interactions energy: -306.315 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.105 local terms energy: -140.640619 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -425.781996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.781996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.997310 (E_RNA) where: Base-Base interactions energy: -287.350 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.796 local terms energy: -137.851125 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -25.694 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: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -338.560024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.560024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.569871 (E_RNA) where: Base-Base interactions energy: -218.936 where: short stacking energy: -96.406 Base-Backbone interact. energy: 0.679 local terms energy: -120.313423 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -24.158 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -325.323328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.323328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.593515 (E_RNA) where: Base-Base interactions energy: -207.886 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.300 local terms energy: -117.407791 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -24.795 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -309.154015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.154015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.452382 (E_RNA) where: Base-Base interactions energy: -195.267 where: short stacking energy: -110.920 Base-Backbone interact. energy: 0.650 local terms energy: -114.835102 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -17.610 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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -593.279457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.279457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446184 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -181.679 Base-Backbone interact. energy: -0.007 local terms energy: -184.820276 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -614.203966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.203966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.348588 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -189.035 Base-Backbone interact. energy: -1.223 local terms energy: -200.671264 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -540.791060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885672 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -164.157 Base-Backbone interact. energy: -2.347 local terms energy: -172.412383 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -561.263194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310640 (E_RNA) where: Base-Base interactions energy: -382.718 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.645 local terms energy: -177.948561 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -53.660 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: 13 Temperature: 1.150000 Total energy: -476.435679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.435679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.024947 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.132 local terms energy: -148.981697 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -425.899675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.899675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091174 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.597 local terms energy: -121.401449 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -354.457439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.457439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.983892 (E_RNA) where: Base-Base interactions energy: -230.206 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.266 local terms energy: -124.511948 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -326.336008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.336008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.620076 (E_RNA) where: Base-Base interactions energy: -214.210 where: short stacking energy: -105.746 Base-Backbone interact. energy: -1.438 local terms energy: -110.972133 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -12.603 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -322.357933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.357933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.764941 (E_RNA) where: Base-Base interactions energy: -208.384 where: short stacking energy: -105.267 Base-Backbone interact. energy: 4.230 local terms energy: -118.611352 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -17.363 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -623.041081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.041081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.288500 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -193.863 Base-Backbone interact. energy: -0.446 local terms energy: -180.805230 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.300 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: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -588.765262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.991441 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -190.406 Base-Backbone interact. energy: -1.147 local terms energy: -178.377359 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -53.931 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -560.589679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910809 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.398 local terms energy: -163.808959 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -548.235739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.502955 (E_RNA) where: Base-Base interactions energy: -375.607 where: short stacking energy: -169.471 Base-Backbone interact. energy: 1.327 local terms energy: -174.223392 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.279 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -570.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.686011 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -184.428 Base-Backbone interact. energy: -1.187 local terms energy: -167.499238 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -54.085 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -478.359262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.359262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.177684 (E_RNA) where: Base-Base interactions energy: -331.769 where: short stacking energy: -159.178 Base-Backbone interact. energy: -1.326 local terms energy: -147.083322 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -417.374989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.374989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.489606 (E_RNA) where: Base-Base interactions energy: -291.403 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.105 local terms energy: -125.981266 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -370.481937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.481937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.622338 (E_RNA) where: Base-Base interactions energy: -246.456 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.501 local terms energy: -123.665628 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -22.756 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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -317.548383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.548383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.866570 (E_RNA) where: Base-Base interactions energy: -195.040 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.088 local terms energy: -122.737795 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -20.806 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -307.191467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.191467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.615404 (E_RNA) where: Base-Base interactions energy: -197.981 where: short stacking energy: -109.969 Base-Backbone interact. energy: 3.017 local terms energy: -112.651650 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -616.287876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.287876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.497796 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -190.255 Base-Backbone interact. energy: -0.659 local terms energy: -179.821490 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -575.228607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490017 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.380 local terms energy: -182.021944 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -46.427 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: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -572.078756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450504 (E_RNA) where: Base-Base interactions energy: -396.752 where: short stacking energy: -188.003 Base-Backbone interact. energy: -0.316 local terms energy: -175.383035 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.549 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -583.130290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205622 (E_RNA) where: Base-Base interactions energy: -393.731 where: short stacking energy: -183.394 Base-Backbone interact. energy: -0.325 local terms energy: -189.149226 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -518.526888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.526888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.526888 (E_RNA) where: Base-Base interactions energy: -356.046 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.291 local terms energy: -162.190439 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -450.696011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.696011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.258704 (E_RNA) where: Base-Base interactions energy: -285.303 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.822 local terms energy: -165.133908 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -472.926007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.926007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.041153 (E_RNA) where: Base-Base interactions energy: -329.518 where: short stacking energy: -150.379 Base-Backbone interact. energy: 0.040 local terms energy: -143.563240 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -392.972430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.972430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387886 (E_RNA) where: Base-Base interactions energy: -247.462 where: short stacking energy: -107.166 Base-Backbone interact. energy: -0.223 local terms energy: -145.702910 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -313.089965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.089965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.346120 (E_RNA) where: Base-Base interactions energy: -199.982 where: short stacking energy: -101.179 Base-Backbone interact. energy: 1.241 local terms energy: -114.605366 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -320.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.151234 (E_RNA) where: Base-Base interactions energy: -193.958 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.838 local terms energy: -126.355502 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -12.728 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: 16 Temperature: 0.900000 Total energy: -624.878111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.878111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.078766 (E_RNA) where: Base-Base interactions energy: -444.465 where: short stacking energy: -179.833 Base-Backbone interact. energy: 0.582 local terms energy: -181.196213 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -563.024625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.024625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226241 (E_RNA) where: Base-Base interactions energy: -393.293 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.166 local terms energy: -169.766686 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -48.968 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -589.896948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.020522 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -178.937 Base-Backbone interact. energy: -0.489 local terms energy: -181.098329 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -53.520 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: 16 Temperature: 1.050000 Total energy: -563.935169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.935169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283415 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -181.546 Base-Backbone interact. energy: -0.250 local terms energy: -176.135667 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -538.472904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542247 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -176.854 Base-Backbone interact. energy: -0.720 local terms energy: -170.221373 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -51.174 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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -468.458609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.458609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.667832 (E_RNA) where: Base-Base interactions energy: -304.913 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.765 local terms energy: -162.989446 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -33.376 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: 16 Temperature: 1.200000 Total energy: -495.723186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.723186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.034239 (E_RNA) where: Base-Base interactions energy: -343.746 where: short stacking energy: -161.373 Base-Backbone interact. energy: -1.006 local terms energy: -151.281767 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -359.976462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.976462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.987706 (E_RNA) where: Base-Base interactions energy: -226.885 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.439 local terms energy: -132.664074 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -313.252868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.252868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.675537 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.348 local terms energy: -122.359353 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -16.226 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -316.297771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.297771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.163906 (E_RNA) where: Base-Base interactions energy: -205.768 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.122 local terms energy: -111.273650 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -629.918511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.918511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.949751 (E_RNA) where: Base-Base interactions energy: -442.493 where: short stacking energy: -190.071 Base-Backbone interact. energy: -0.818 local terms energy: -186.639144 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -53.673 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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -590.144644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156199 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -177.650 Base-Backbone interact. energy: -0.074 local terms energy: -176.480608 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -53.216 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -561.652174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.652174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841190 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.252 local terms energy: -167.224130 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.489 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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -575.379082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.379082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773411 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -174.689 Base-Backbone interact. energy: -1.679 local terms energy: -176.921930 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -57.670 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: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -567.187533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481122 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.241 local terms energy: -177.397759 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -56.033 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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -503.428375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.428375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.495075 (E_RNA) where: Base-Base interactions energy: -339.960 where: short stacking energy: -159.809 Base-Backbone interact. energy: -2.075 local terms energy: -161.460064 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -42.551 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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -443.413601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.413601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.543495 (E_RNA) where: Base-Base interactions energy: -317.221 where: short stacking energy: -143.685 Base-Backbone interact. energy: -0.255 local terms energy: -126.067068 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -355.151210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.151210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.408153 (E_RNA) where: Base-Base interactions energy: -230.921 where: short stacking energy: -120.366 Base-Backbone interact. energy: 0.881 local terms energy: -125.368428 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -315.774616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.774616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.964822 (E_RNA) where: Base-Base interactions energy: -203.496 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.352 local terms energy: -112.117371 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -22.003 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -306.511944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.511944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.894679 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.312 local terms energy: -116.632431 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -625.021640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.021640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.226130 (E_RNA) where: Base-Base interactions energy: -446.458 where: short stacking energy: -191.981 Base-Backbone interact. energy: -0.100 local terms energy: -178.668548 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -54.192 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -600.917228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.959975 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -175.514 Base-Backbone interact. energy: -0.027 local terms energy: -185.061462 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -587.760903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.949673 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -184.282 Base-Backbone interact. energy: -0.011 local terms energy: -181.549543 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -55.154 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -562.919147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963532 (E_RNA) where: Base-Base interactions energy: -385.772 where: short stacking energy: -175.158 Base-Backbone interact. energy: -0.999 local terms energy: -176.192676 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -55.954 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -566.280505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.280505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462868 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.664 local terms energy: -176.204506 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -509.223316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.223316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.356944 (E_RNA) where: Base-Base interactions energy: -349.617 where: short stacking energy: -167.605 Base-Backbone interact. energy: -1.924 local terms energy: -157.815825 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -43.723 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -460.127451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.127451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.413209 (E_RNA) where: Base-Base interactions energy: -312.040 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.693 local terms energy: -147.679583 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -361.461843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.461843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.701122 (E_RNA) where: Base-Base interactions energy: -226.027 where: short stacking energy: -107.613 Base-Backbone interact. energy: -2.219 local terms energy: -133.455278 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -331.128808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.128808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.301665 (E_RNA) where: Base-Base interactions energy: -199.362 where: short stacking energy: -103.792 Base-Backbone interact. energy: 1.101 local terms energy: -133.041034 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -317.368474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.368474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.441388 (E_RNA) where: Base-Base interactions energy: -192.829 where: short stacking energy: -103.538 Base-Backbone interact. energy: -0.124 local terms energy: -124.488726 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -634.153583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.153583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.153583 (E_RNA) where: Base-Base interactions energy: -451.218 where: short stacking energy: -195.198 Base-Backbone interact. energy: -0.590 local terms energy: -182.345274 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -606.812555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.812555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.864732 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -196.800 Base-Backbone interact. energy: -0.001 local terms energy: -185.391545 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -54.911 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -573.670698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987631 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -181.565 Base-Backbone interact. energy: -0.167 local terms energy: -169.154442 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -52.145 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -581.608343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643150 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -183.826 Base-Backbone interact. energy: 0.273 local terms energy: -166.802894 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -540.596584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.596584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.899527 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.579 local terms energy: -157.276286 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -471.657039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.657039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.784937 (E_RNA) where: Base-Base interactions energy: -309.458 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.674 local terms energy: -161.653328 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -43.716 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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -486.418875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.746162 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.288 local terms energy: -134.970949 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -372.034632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.034632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183217 (E_RNA) where: Base-Base interactions energy: -239.776 where: short stacking energy: -116.419 Base-Backbone interact. energy: -1.370 local terms energy: -131.037882 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -361.485547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.485547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.794287 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -102.516 Base-Backbone interact. energy: 0.763 local terms energy: -131.917710 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -20.465 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -299.553331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.553331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.159663 (E_RNA) where: Base-Base interactions energy: -185.035 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.169 local terms energy: -114.955873 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -612.486031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.486031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520789 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -191.348 Base-Backbone interact. energy: -1.235 local terms energy: -181.899170 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -55.056 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: 20 Temperature: 0.950000 Total energy: -631.249169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.249169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.529736 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -194.689 Base-Backbone interact. energy: -0.179 local terms energy: -196.019051 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -53.884 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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -581.905357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014339 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.160 local terms energy: -179.376042 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.749 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: 20 Temperature: 1.050000 Total energy: -555.329402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477767 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.621 local terms energy: -166.190836 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -52.085 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -543.841701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.889216 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.352 local terms energy: -166.889793 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -48.839 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -437.194761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.194761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.424236 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.333 local terms energy: -132.333429 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.270 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: 20 Temperature: 1.200000 Total energy: -524.211878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.211878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.261215 (E_RNA) where: Base-Base interactions energy: -359.051 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.757 local terms energy: -164.452752 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -340.955202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.955202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.137678 (E_RNA) where: Base-Base interactions energy: -204.102 where: short stacking energy: -104.859 Base-Backbone interact. energy: -0.260 local terms energy: -136.776143 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -333.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.943245 (E_RNA) where: Base-Base interactions energy: -224.516 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.189 local terms energy: -109.238379 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -21.199 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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -343.287333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.287333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.639840 (E_RNA) where: Base-Base interactions energy: -225.006 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.206 local terms energy: -118.428152 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -31.438 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -609.230796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393517 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -181.449 Base-Backbone interact. energy: -0.001 local terms energy: -191.928105 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -631.385724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.385724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.460068 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -197.507 Base-Backbone interact. energy: -0.236 local terms energy: -191.094558 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -55.581 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: 21 Temperature: 1.000000 Total energy: -586.634680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022362 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -177.348 Base-Backbone interact. energy: -0.470 local terms energy: -187.040129 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -554.304913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.304913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316014 (E_RNA) where: Base-Base interactions energy: -386.246 where: short stacking energy: -161.257 Base-Backbone interact. energy: -1.299 local terms energy: -166.770292 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.404 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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -537.977187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.159450 (E_RNA) where: Base-Base interactions energy: -373.678 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.059 local terms energy: -164.422384 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -526.926366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.010397 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.950 local terms energy: -160.694487 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -434.610080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.610080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999765 (E_RNA) where: Base-Base interactions energy: -286.405 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.890 local terms energy: -147.705561 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -377.609777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.609777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.935230 (E_RNA) where: Base-Base interactions energy: -245.729 where: short stacking energy: -123.627 Base-Backbone interact. energy: -1.341 local terms energy: -130.865599 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -31.931 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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -308.733510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.733510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.824187 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -104.769 Base-Backbone interact. energy: -0.124 local terms energy: -110.807451 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -15.685 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -318.195924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.195924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.292297 (E_RNA) where: Base-Base interactions energy: -194.527 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.739 local terms energy: -123.026903 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -21.433 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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -629.379762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.379762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.412346 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -200.170 Base-Backbone interact. energy: -1.398 local terms energy: -189.628896 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -602.448543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518103 (E_RNA) where: Base-Base interactions energy: -418.098 where: short stacking energy: -184.801 Base-Backbone interact. energy: -0.275 local terms energy: -184.144495 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -565.798304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.798304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990075 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -175.118 Base-Backbone interact. energy: -1.419 local terms energy: -166.403747 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -577.166380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541539 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -192.746 Base-Backbone interact. energy: -1.354 local terms energy: -177.595257 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.568 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: 22 Temperature: 1.100000 Total energy: -529.883596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989252 (E_RNA) where: Base-Base interactions energy: -363.595 where: short stacking energy: -172.801 Base-Backbone interact. energy: -1.768 local terms energy: -164.626120 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -570.217581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.217581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265837 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -185.655 Base-Backbone interact. energy: -0.015 local terms energy: -180.783813 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -380.141970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.141970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.182855 (E_RNA) where: Base-Base interactions energy: -254.785 where: short stacking energy: -127.676 Base-Backbone interact. energy: -0.223 local terms energy: -125.174891 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -27.202 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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -424.623225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.623225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.832555 (E_RNA) where: Base-Base interactions energy: -288.301 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.426 local terms energy: -136.105125 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -29.074 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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -335.721277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.721277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.054129 (E_RNA) where: Base-Base interactions energy: -218.730 where: short stacking energy: -106.045 Base-Backbone interact. energy: -1.015 local terms energy: -116.308717 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -16.028 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -320.384889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.384889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.723674 (E_RNA) where: Base-Base interactions energy: -188.053 where: short stacking energy: -97.225 Base-Backbone interact. energy: 0.038 local terms energy: -132.708944 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -632.816310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.816310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.887821 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -186.277 Base-Backbone interact. energy: -0.108 local terms energy: -192.471862 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -604.262501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.299459 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -189.791 Base-Backbone interact. energy: -0.577 local terms energy: -179.467088 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -56.341 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: 23 Temperature: 1.000000 Total energy: -572.097066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104276 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -183.889 Base-Backbone interact. energy: -0.318 local terms energy: -174.835766 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -54.698 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -568.173474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357204 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -184.635 Base-Backbone interact. energy: -0.635 local terms energy: -176.585284 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -530.272065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.272065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.454091 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -168.120 Base-Backbone interact. energy: 3.428 local terms energy: -155.811832 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -570.554092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583099 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -177.411 Base-Backbone interact. energy: -0.012 local terms energy: -178.210186 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -370.646906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.646906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741334 (E_RNA) where: Base-Base interactions energy: -233.681 where: short stacking energy: -120.327 Base-Backbone interact. energy: 0.821 local terms energy: -137.881214 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -32.047 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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -397.725140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.725140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.799809 (E_RNA) where: Base-Base interactions energy: -275.283 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.488 local terms energy: -122.028274 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -17.565 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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -349.234695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.234695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.371893 (E_RNA) where: Base-Base interactions energy: -240.922 where: short stacking energy: -112.532 Base-Backbone interact. energy: -1.671 local terms energy: -106.778958 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -16.313 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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -329.906592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.906592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.049281 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.476 local terms energy: -124.756808 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -21.404 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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -632.476026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.476026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.562355 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -194.039 Base-Backbone interact. energy: -0.236 local terms energy: -187.848651 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -604.016846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.016846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045010 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -192.416 Base-Backbone interact. energy: -0.997 local terms energy: -182.305867 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -55.424 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: 24 Temperature: 1.000000 Total energy: -595.939600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287520 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -185.093 Base-Backbone interact. energy: -0.646 local terms energy: -193.774036 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -60.224 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -552.991463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013647 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -157.449 Base-Backbone interact. energy: -1.613 local terms energy: -182.565121 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -544.333881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.333881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374067 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -166.782 Base-Backbone interact. energy: 0.008 local terms energy: -156.388876 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -508.224807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.224807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316591 (E_RNA) where: Base-Base interactions energy: -361.886 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.115 local terms energy: -146.315852 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -37.834 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -411.606510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.606510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.816312 (E_RNA) where: Base-Base interactions energy: -262.840 where: short stacking energy: -116.484 Base-Backbone interact. energy: -0.849 local terms energy: -148.128126 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -28.505 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -374.843998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.843998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.391305 (E_RNA) where: Base-Base interactions energy: -244.293 where: short stacking energy: -108.578 Base-Backbone interact. energy: -1.365 local terms energy: -129.734116 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -19.500 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: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -327.190985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.190985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.437409 (E_RNA) where: Base-Base interactions energy: -206.429 where: short stacking energy: -106.892 Base-Backbone interact. energy: 0.244 local terms energy: -121.252227 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -18.456 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -317.081791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.081791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.104434 (E_RNA) where: Base-Base interactions energy: -190.274 where: short stacking energy: -96.834 Base-Backbone interact. energy: -1.060 local terms energy: -125.770497 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -625.787472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.787472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.079886 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -204.657 Base-Backbone interact. energy: -0.050 local terms energy: -185.205543 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -617.505482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.505482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.578370 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -193.450 Base-Backbone interact. energy: -0.302 local terms energy: -197.517828 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -56.641 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -579.970213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330182 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -185.307 Base-Backbone interact. energy: -0.638 local terms energy: -181.862700 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -576.149980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.149980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287429 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -180.173 Base-Backbone interact. energy: -0.117 local terms energy: -164.577538 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -52.626 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -546.080808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.080808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247699 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.726 local terms energy: -161.706850 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -46.501 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -515.932899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.932899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123584 (E_RNA) where: Base-Base interactions energy: -351.620 where: short stacking energy: -153.350 Base-Backbone interact. energy: 0.418 local terms energy: -164.921231 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -42.713 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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -395.347333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.347333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.880136 (E_RNA) where: Base-Base interactions energy: -262.965 where: short stacking energy: -121.711 Base-Backbone interact. energy: -0.850 local terms energy: -132.064963 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -31.972 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -378.007883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.007883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.694944 (E_RNA) where: Base-Base interactions energy: -251.313 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.511 local terms energy: -126.871426 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -19.964 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: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -312.009536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.009536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.166469 (E_RNA) where: Base-Base interactions energy: -198.627 where: short stacking energy: -94.585 Base-Backbone interact. energy: -1.455 local terms energy: -112.084235 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -13.462 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -310.039590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.039590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.391561 (E_RNA) where: Base-Base interactions energy: -183.069 where: short stacking energy: -86.706 Base-Backbone interact. energy: 0.552 local terms energy: -127.874155 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -22.200 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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -625.230812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.357642 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -194.157 Base-Backbone interact. energy: -0.328 local terms energy: -187.210803 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -614.421623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.421623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.422471 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -197.952 Base-Backbone interact. energy: -0.234 local terms energy: -188.499919 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -56.139 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -592.873386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.916209 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -177.371 Base-Backbone interact. energy: -0.489 local terms energy: -169.508620 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -568.915895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233403 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.517 local terms energy: -170.462686 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -48.526 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -562.938230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094429 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.639 local terms energy: -174.830862 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -519.500758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.500758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.631500 (E_RNA) where: Base-Base interactions energy: -364.196 where: short stacking energy: -171.451 Base-Backbone interact. energy: -1.019 local terms energy: -154.415526 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -40.091 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -428.361351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.361351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.540705 (E_RNA) where: Base-Base interactions energy: -293.258 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.300 local terms energy: -134.982990 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -356.900728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.900728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.003130 (E_RNA) where: Base-Base interactions energy: -229.697 where: short stacking energy: -116.036 Base-Backbone interact. energy: -0.064 local terms energy: -127.242209 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -28.213 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -341.498921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.498921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.554679 (E_RNA) where: Base-Base interactions energy: -221.028 where: short stacking energy: -96.600 Base-Backbone interact. energy: 0.892 local terms energy: -121.418863 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -15.705 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -301.422828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.422828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.889181 (E_RNA) where: Base-Base interactions energy: -181.199 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.115 local terms energy: -120.574738 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -11.193 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -628.110376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.110376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.156897 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -198.156 Base-Backbone interact. energy: -0.338 local terms energy: -189.355611 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -601.577761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.775780 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -197.686 Base-Backbone interact. energy: -0.428 local terms energy: -178.014694 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -55.226 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -575.709955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709955 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -175.469 Base-Backbone interact. energy: -1.131 local terms energy: -170.929816 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: -0.000 (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: 27 Temperature: 1.050000 Total energy: -575.720301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024871 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.493 local terms energy: -174.515664 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -55.360 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -545.734476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.734476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777613 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.155 local terms energy: -161.683751 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -47.369 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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -524.183242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.183242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.258024 (E_RNA) where: Base-Base interactions energy: -366.274 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.159 local terms energy: -157.825413 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -448.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.565282 (E_RNA) where: Base-Base interactions energy: -294.863 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.148 local terms energy: -153.554692 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -35.069 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -356.262313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.262313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.071720 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.139 local terms energy: -128.292332 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -325.351536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.351536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.396192 (E_RNA) where: Base-Base interactions energy: -204.087 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.361 local terms energy: -121.948801 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -314.881679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.881679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.016662 (E_RNA) where: Base-Base interactions energy: -189.866 where: short stacking energy: -102.210 Base-Backbone interact. energy: -0.490 local terms energy: -124.660509 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -18.484 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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -607.866483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.866483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.065232 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -197.718 Base-Backbone interact. energy: -0.213 local terms energy: -187.672701 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -58.360 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: 28 Temperature: 0.950000 Total energy: -617.698602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.698602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835530 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -199.491 Base-Backbone interact. energy: -0.008 local terms energy: -187.769307 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.392 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -576.780400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090548 (E_RNA) where: Base-Base interactions energy: -400.399 where: short stacking energy: -185.438 Base-Backbone interact. energy: -0.743 local terms energy: -175.948625 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -564.168331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435304 (E_RNA) where: Base-Base interactions energy: -390.225 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.213 local terms energy: -173.997320 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -52.326 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: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -545.115521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.115521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132967 (E_RNA) where: Base-Base interactions energy: -375.319 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.380 local terms energy: -169.433815 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -50.204 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -500.202920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.202920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.326598 (E_RNA) where: Base-Base interactions energy: -342.740 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.483 local terms energy: -157.103478 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -453.279060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.279060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.901855 (E_RNA) where: Base-Base interactions energy: -299.100 where: short stacking energy: -130.656 Base-Backbone interact. energy: -1.606 local terms energy: -153.196531 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -389.894047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.122555 (E_RNA) where: Base-Base interactions energy: -269.136 where: short stacking energy: -118.613 Base-Backbone interact. energy: 0.716 local terms energy: -121.703253 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -28.619 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -329.119917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.119917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.185697 (E_RNA) where: Base-Base interactions energy: -203.805 where: short stacking energy: -106.201 Base-Backbone interact. energy: -1.211 local terms energy: -124.170047 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -23.151 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: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -314.171124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.171124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.639947 (E_RNA) where: Base-Base interactions energy: -189.269 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.747 local terms energy: -124.624388 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -20.042 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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -620.584375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.584375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.696035 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -193.145 Base-Backbone interact. energy: -0.043 local terms energy: -199.018250 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -58.234 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: 29 Temperature: 0.950000 Total energy: -584.683429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131906 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -186.514 Base-Backbone interact. energy: -0.516 local terms energy: -179.311839 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.650 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -603.205596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.205596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279016 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -182.491 Base-Backbone interact. energy: -0.931 local terms energy: -169.170472 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.268 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -593.073323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.092845 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -179.410 Base-Backbone interact. energy: -0.536 local terms energy: -176.020115 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -552.571160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.571160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989731 (E_RNA) where: Base-Base interactions energy: -373.216 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.287 local terms energy: -179.486441 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -496.441058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.441058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.481264 (E_RNA) where: Base-Base interactions energy: -335.030 where: short stacking energy: -165.725 Base-Backbone interact. energy: -1.404 local terms energy: -160.047206 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -43.707 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -438.411397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.411397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.749113 (E_RNA) where: Base-Base interactions energy: -284.463 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.454 local terms energy: -153.831618 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -29.196 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -333.546761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.546761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.980560 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -102.475 Base-Backbone interact. energy: 0.544 local terms energy: -128.621842 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -25.155 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -333.374666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.374666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.491653 (E_RNA) where: Base-Base interactions energy: -210.602 where: short stacking energy: -103.624 Base-Backbone interact. energy: -0.317 local terms energy: -122.572775 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -21.114 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -302.031870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.031870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.309774 (E_RNA) where: Base-Base interactions energy: -190.431 where: short stacking energy: -108.813 Base-Backbone interact. energy: 2.620 local terms energy: -114.498680 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -21.717 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.553925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.553925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.574964 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -197.413 Base-Backbone interact. energy: -0.548 local terms energy: -187.903749 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -58.460 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: 30 Temperature: 0.950000 Total energy: -587.715626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942579 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -185.644 Base-Backbone interact. energy: -0.317 local terms energy: -179.790140 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -581.773104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.793739 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -189.410 Base-Backbone interact. energy: -0.042 local terms energy: -170.383124 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -51.427 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -600.086982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086982 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.539 local terms energy: -171.302553 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: -0.000 (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: 30 Temperature: 1.100000 Total energy: -556.318654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.683388 (E_RNA) where: Base-Base interactions energy: -388.218 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.425 local terms energy: -168.040918 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -524.267391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.267391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.559153 (E_RNA) where: Base-Base interactions energy: -351.061 where: short stacking energy: -169.249 Base-Backbone interact. energy: -1.404 local terms energy: -172.093462 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.419 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -434.741580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.741580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.915152 (E_RNA) where: Base-Base interactions energy: -311.851 where: short stacking energy: -138.865 Base-Backbone interact. energy: 0.370 local terms energy: -123.433820 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -32.822 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -335.282500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.282500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.487413 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -97.778 Base-Backbone interact. energy: -0.553 local terms energy: -125.356396 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -18.806 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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -328.123711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.123711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.125348 (E_RNA) where: Base-Base interactions energy: -193.786 where: short stacking energy: -98.668 Base-Backbone interact. energy: -0.731 local terms energy: -133.608411 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -301.366766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.366766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.537230 (E_RNA) where: Base-Base interactions energy: -186.674 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.546 local terms energy: -114.317366 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -608.942520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.942520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942520 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -191.087 Base-Backbone interact. energy: -0.001 local terms energy: -187.445434 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: -0.000 (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: 31 Temperature: 0.950000 Total energy: -606.222915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.222915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.389872 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -193.476 Base-Backbone interact. energy: -0.002 local terms energy: -187.489289 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -587.879030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906084 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -179.113 Base-Backbone interact. energy: 0.632 local terms energy: -179.489959 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -53.406 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: 31 Temperature: 1.050000 Total energy: -606.075309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075309 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -188.297 Base-Backbone interact. energy: -0.006 local terms energy: -173.314778 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -53.810 Dist. restrs. and SS energy: -0.000 (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: 31 Temperature: 1.100000 Total energy: -515.390513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.390513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.051686 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.664 local terms energy: -168.190665 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -509.213099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.213099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559549 (E_RNA) where: Base-Base interactions energy: -344.972 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.855 local terms energy: -163.731773 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -427.644312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.644312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.849688 (E_RNA) where: Base-Base interactions energy: -293.241 where: short stacking energy: -150.959 Base-Backbone interact. energy: 0.719 local terms energy: -135.327760 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -345.718674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.957204 (E_RNA) where: Base-Base interactions energy: -231.399 where: short stacking energy: -127.505 Base-Backbone interact. energy: -1.061 local terms energy: -113.498049 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -27.075 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -327.831409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.831409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.120318 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -105.397 Base-Backbone interact. energy: 0.672 local terms energy: -125.081981 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -310.988194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.988194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.205041 (E_RNA) where: Base-Base interactions energy: -200.729 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.835 local terms energy: -109.641130 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -22.484 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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -618.295630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.295630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.490494 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -191.359 Base-Backbone interact. energy: -1.145 local terms energy: -192.663764 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -56.233 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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -600.300328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349659 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -187.573 Base-Backbone interact. energy: -0.271 local terms energy: -177.585343 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -604.253779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720943 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -186.798 Base-Backbone interact. energy: -0.024 local terms energy: -178.537451 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -55.183 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -580.055459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.145091 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -171.140 Base-Backbone interact. energy: -1.357 local terms energy: -169.986237 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -542.499347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.499347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567713 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.766 local terms energy: -171.690275 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -45.326 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: 32 Temperature: 1.150000 Total energy: -541.291740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.291740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.707149 (E_RNA) where: Base-Base interactions energy: -375.367 where: short stacking energy: -177.652 Base-Backbone interact. energy: -0.192 local terms energy: -166.147839 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -445.128266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.128266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.332601 (E_RNA) where: Base-Base interactions energy: -297.287 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.543 local terms energy: -147.502375 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -28.688 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: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -337.968485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.968485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.003241 (E_RNA) where: Base-Base interactions energy: -204.106 where: short stacking energy: -107.843 Base-Backbone interact. energy: -0.102 local terms energy: -133.795061 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -22.847 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: 32 Temperature: 1.300000 Total energy: -331.753018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.753018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.850248 (E_RNA) where: Base-Base interactions energy: -217.120 where: short stacking energy: -109.290 Base-Backbone interact. energy: 1.577 local terms energy: -116.306971 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -22.641 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -305.455964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.455964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.703728 (E_RNA) where: Base-Base interactions energy: -188.574 where: short stacking energy: -94.498 Base-Backbone interact. energy: -1.786 local terms energy: -115.343309 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -22.691 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -608.663738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724596 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -193.573 Base-Backbone interact. energy: 0.747 local terms energy: -181.522089 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -604.917094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.917094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.017572 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -197.052 Base-Backbone interact. energy: -0.369 local terms energy: -176.441020 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -57.269 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -598.112138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.619086 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.022 local terms energy: -184.358068 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -52.402 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: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -610.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.748201 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -186.587 Base-Backbone interact. energy: -1.066 local terms energy: -187.967567 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -534.218595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.218595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262969 (E_RNA) where: Base-Base interactions energy: -366.310 where: short stacking energy: -174.744 Base-Backbone interact. energy: -0.418 local terms energy: -167.535614 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.636 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -547.051648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.051648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245856 (E_RNA) where: Base-Base interactions energy: -377.448 where: short stacking energy: -170.102 Base-Backbone interact. energy: 1.429 local terms energy: -171.226725 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -425.616747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.616747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.845928 (E_RNA) where: Base-Base interactions energy: -279.877 where: short stacking energy: -139.963 Base-Backbone interact. energy: -1.334 local terms energy: -144.635147 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -33.309 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -360.475561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.475561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.636856 (E_RNA) where: Base-Base interactions energy: -233.632 where: short stacking energy: -121.400 Base-Backbone interact. energy: 3.504 local terms energy: -130.508807 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -31.955 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: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -310.864983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.864983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.186069 (E_RNA) where: Base-Base interactions energy: -179.079 where: short stacking energy: -95.355 Base-Backbone interact. energy: 0.832 local terms energy: -132.938216 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -19.253 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -300.647826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.647826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.138415 (E_RNA) where: Base-Base interactions energy: -184.167 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.908 local terms energy: -116.064078 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -18.061 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: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -609.313197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487673 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -188.426 Base-Backbone interact. energy: -0.199 local terms energy: -192.814371 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -613.512603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.512603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.655096 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -195.519 Base-Backbone interact. energy: -0.003 local terms energy: -198.372228 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -604.610415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.767093 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -186.937 Base-Backbone interact. energy: -0.101 local terms energy: -180.647107 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -604.635689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835028 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -191.744 Base-Backbone interact. energy: -0.003 local terms energy: -184.186438 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -557.005802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.005802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146653 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.781 local terms energy: -176.023367 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -527.022823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.152015 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.045 local terms energy: -170.639524 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -47.899 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -386.293107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.468460 (E_RNA) where: Base-Base interactions energy: -254.473 where: short stacking energy: -134.177 Base-Backbone interact. energy: 0.087 local terms energy: -132.082805 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -26.852 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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -433.835566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.835566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.885824 (E_RNA) where: Base-Base interactions energy: -290.976 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.844 local terms energy: -142.065700 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -33.297 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -360.783806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.783806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.899211 (E_RNA) where: Base-Base interactions energy: -231.518 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.553 local terms energy: -128.828434 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -334.678179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.678179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.546682 (E_RNA) where: Base-Base interactions energy: -209.140 where: short stacking energy: -95.430 Base-Backbone interact. energy: -0.108 local terms energy: -126.298780 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -616.522312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.522312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.651289 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -199.601 Base-Backbone interact. energy: -0.045 local terms energy: -186.241306 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -610.019797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.019797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165638 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -197.138 Base-Backbone interact. energy: -0.001 local terms energy: -190.786527 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -57.315 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -602.798016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.912741 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -184.297 Base-Backbone interact. energy: -0.642 local terms energy: -175.333349 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -55.679 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: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -599.827908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025461 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -191.229 Base-Backbone interact. energy: -0.206 local terms energy: -178.304740 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -55.261 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: 35 Temperature: 1.100000 Total energy: -569.689404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.907755 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.142 local terms energy: -167.075290 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.678 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: 35 Temperature: 1.150000 Total energy: -511.394926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.394926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525370 (E_RNA) where: Base-Base interactions energy: -341.606 where: short stacking energy: -159.464 Base-Backbone interact. energy: 1.716 local terms energy: -171.635570 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.577 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -366.873095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.873095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.014559 (E_RNA) where: Base-Base interactions energy: -229.695 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.319 local terms energy: -137.000828 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -24.909 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: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -418.581600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.581600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.734535 (E_RNA) where: Base-Base interactions energy: -275.162 where: short stacking energy: -127.347 Base-Backbone interact. energy: -1.211 local terms energy: -142.361739 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -339.531750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.531750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.780355 (E_RNA) where: Base-Base interactions energy: -232.241 where: short stacking energy: -115.573 Base-Backbone interact. energy: 3.172 local terms energy: -110.710978 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -25.969 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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -349.136396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.136396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.557506 (E_RNA) where: Base-Base interactions energy: -226.489 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.553 local terms energy: -122.515542 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -17.078 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -615.742664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.742664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789481 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -191.036 Base-Backbone interact. energy: -0.521 local terms energy: -186.277750 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -606.985898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.985898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.145849 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -194.178 Base-Backbone interact. energy: -0.217 local terms energy: -187.900800 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -59.844 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -599.305102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.305102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575686 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -192.138 Base-Backbone interact. energy: -0.785 local terms energy: -185.186472 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -52.661 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -611.722999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.722999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.804502 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -191.129 Base-Backbone interact. energy: 0.316 local terms energy: -181.783578 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -53.110 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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -560.440118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.630569 (E_RNA) where: Base-Base interactions energy: -380.514 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.721 local terms energy: -179.395404 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -544.686533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.686533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907886 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.076 local terms energy: -171.710908 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -51.976 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -431.156690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.156690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.512939 (E_RNA) where: Base-Base interactions energy: -294.078 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.156 local terms energy: -137.278503 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -361.409991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.409991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.067649 (E_RNA) where: Base-Base interactions energy: -222.659 where: short stacking energy: -113.608 Base-Backbone interact. energy: -0.648 local terms energy: -138.760780 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -29.642 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -355.399700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.399700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848974 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.191 local terms energy: -145.171746 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -329.134966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.134966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.134966 (E_RNA) where: Base-Base interactions energy: -199.073 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.256 local terms energy: -129.805434 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.939363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.225703 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -194.077 Base-Backbone interact. energy: -0.124 local terms energy: -189.276533 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -56.623 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -626.728400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.728400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.760628 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -195.519 Base-Backbone interact. energy: -0.003 local terms energy: -186.257385 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -53.313 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -592.010482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.010482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085565 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -190.372 Base-Backbone interact. energy: -0.001 local terms energy: -179.972266 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -609.852463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.852463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888532 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -191.392 Base-Backbone interact. energy: -0.136 local terms energy: -179.568777 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -53.479 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -550.309106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.374429 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -170.380 Base-Backbone interact. energy: 0.827 local terms energy: -159.660934 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -50.111 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -547.916611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944964 (E_RNA) where: Base-Base interactions energy: -390.750 where: short stacking energy: -178.286 Base-Backbone interact. energy: -0.186 local terms energy: -157.009930 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -429.468630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.468630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.830498 (E_RNA) where: Base-Base interactions energy: -285.898 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.143 local terms energy: -143.790341 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -31.105 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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -342.417528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.417528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.746678 (E_RNA) where: Base-Base interactions energy: -217.187 where: short stacking energy: -98.354 Base-Backbone interact. energy: 0.063 local terms energy: -125.622686 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -21.970 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -341.511970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.511970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.098096 (E_RNA) where: Base-Base interactions energy: -223.471 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.712 local terms energy: -117.915028 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -16.665 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: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -338.973603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.319988 (E_RNA) where: Base-Base interactions energy: -214.354 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.260 local terms energy: -124.706131 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -24.585 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: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -636.041434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.041434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.078180 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -197.970 Base-Backbone interact. energy: -0.010 local terms energy: -188.006222 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -601.303229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.308012 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -186.369 Base-Backbone interact. energy: -0.477 local terms energy: -175.541552 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -57.523 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: 38 Temperature: 1.000000 Total energy: -607.286147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363859 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -192.372 Base-Backbone interact. energy: -0.202 local terms energy: -174.942399 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -53.467 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: 38 Temperature: 1.050000 Total energy: -582.025852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.025852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050842 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.001 local terms energy: -174.679589 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -54.269 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: 38 Temperature: 1.100000 Total energy: -544.142087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.142087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583952 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.363 local terms energy: -166.641351 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -45.835 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -538.150134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.150134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400236 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -172.654 Base-Backbone interact. energy: 0.271 local terms energy: -154.822243 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -47.938 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -419.374273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.374273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.417675 (E_RNA) where: Base-Base interactions energy: -278.339 where: short stacking energy: -132.800 Base-Backbone interact. energy: 1.611 local terms energy: -142.689693 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -29.770 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -379.290833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.290833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.527414 (E_RNA) where: Base-Base interactions energy: -234.252 where: short stacking energy: -106.358 Base-Backbone interact. energy: -0.115 local terms energy: -145.159911 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -321.972189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.972189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.058401 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -97.471 Base-Backbone interact. energy: -0.340 local terms energy: -108.737321 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -16.140 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -323.436927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.436927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.489711 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.187 local terms energy: -123.648405 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -23.995 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: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -639.854084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.854084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.893948 (E_RNA) where: Base-Base interactions energy: -448.101 where: short stacking energy: -193.558 Base-Backbone interact. energy: -0.001 local terms energy: -191.791901 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -620.044354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.044354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.281113 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -193.672 Base-Backbone interact. energy: 0.717 local terms energy: -191.375105 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -55.514 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -600.704647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.764820 (E_RNA) where: Base-Base interactions energy: -417.780 where: short stacking energy: -185.671 Base-Backbone interact. energy: -0.004 local terms energy: -182.981307 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -593.530992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596606 (E_RNA) where: Base-Base interactions energy: -403.623 where: short stacking energy: -188.728 Base-Backbone interact. energy: -0.002 local terms energy: -189.971973 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -546.122276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.122276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723826 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.057 local terms energy: -153.695475 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -48.360 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: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -552.985634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.985634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459353 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.795 local terms energy: -167.307678 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -45.937 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -430.726615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.726615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.862355 (E_RNA) where: Base-Base interactions energy: -289.192 where: short stacking energy: -123.488 Base-Backbone interact. energy: -2.134 local terms energy: -139.536948 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -35.827 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: 39 Temperature: 1.250000 Total energy: -404.696024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.696024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.048293 (E_RNA) where: Base-Base interactions energy: -262.644 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.970 local terms energy: -141.433990 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -338.977124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.977124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.547125 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.020 local terms energy: -122.915209 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -28.964 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -306.639997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.639997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.771996 (E_RNA) where: Base-Base interactions energy: -205.323 where: short stacking energy: -100.862 Base-Backbone interact. energy: 0.434 local terms energy: -101.882656 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -12.486 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: 40 Temperature: 0.900000 Total energy: -633.711319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.711319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.837610 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -199.527 Base-Backbone interact. energy: -0.930 local terms energy: -189.817820 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -57.131 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -626.738465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.738465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.969976 (E_RNA) where: Base-Base interactions energy: -442.042 where: short stacking energy: -197.556 Base-Backbone interact. energy: -0.676 local terms energy: -184.252196 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -53.524 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -595.745887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790593 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -183.799 Base-Backbone interact. energy: -0.178 local terms energy: -188.193943 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -56.943 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: 40 Temperature: 1.050000 Total energy: -580.816523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.973116 (E_RNA) where: Base-Base interactions energy: -404.159 where: short stacking energy: -176.307 Base-Backbone interact. energy: -0.424 local terms energy: -176.390264 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.446 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -570.365418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.365418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552490 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.525 local terms energy: -172.148325 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -53.377 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -553.780799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837666 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -173.574 Base-Backbone interact. energy: -1.604 local terms energy: -158.849710 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -54.808 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: 40 Temperature: 1.200000 Total energy: -423.709092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.709092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.758420 (E_RNA) where: Base-Base interactions energy: -286.314 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.077 local terms energy: -137.367600 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -30.859 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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -408.947784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.947784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.265919 (E_RNA) where: Base-Base interactions energy: -274.375 where: short stacking energy: -128.806 Base-Backbone interact. energy: -1.175 local terms energy: -133.715927 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -29.566 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: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -356.837637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.837637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.098720 (E_RNA) where: Base-Base interactions energy: -227.630 where: short stacking energy: -124.247 Base-Backbone interact. energy: 1.056 local terms energy: -130.524003 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -27.325 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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -298.043176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.043176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.209376 (E_RNA) where: Base-Base interactions energy: -182.750 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.317 local terms energy: -115.142064 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -16.996 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -635.018788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.018788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.145762 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -197.880 Base-Backbone interact. energy: -0.881 local terms energy: -198.971293 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -605.418428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.418428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473177 (E_RNA) where: Base-Base interactions energy: -413.977 where: short stacking energy: -190.051 Base-Backbone interact. energy: 0.215 local terms energy: -191.710812 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -615.046733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.046733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.109167 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -181.567 Base-Backbone interact. energy: -0.889 local terms energy: -179.445658 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -569.560864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.560864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660522 (E_RNA) where: Base-Base interactions energy: -393.874 where: short stacking energy: -182.333 Base-Backbone interact. energy: -0.421 local terms energy: -175.365921 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -53.297 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: 41 Temperature: 1.100000 Total energy: -547.533100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683531 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.858 local terms energy: -165.527236 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -41.079 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -562.870963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999603 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -177.915 Base-Backbone interact. energy: 1.231 local terms energy: -172.464868 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -409.523545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.523545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.609580 (E_RNA) where: Base-Base interactions energy: -272.386 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.033 local terms energy: -137.190595 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -34.276 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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -359.104980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.104980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.197458 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.343 local terms energy: -135.455943 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -21.840 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -415.779604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.779604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.853622 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.282 local terms energy: -136.833294 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -31.634 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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -318.078416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.078416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.228724 (E_RNA) where: Base-Base interactions energy: -205.506 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.104 local terms energy: -112.618807 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -635.226057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.226057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.252360 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -191.698 Base-Backbone interact. energy: -0.525 local terms energy: -193.575405 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -614.534158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.534158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.325469 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -205.595 Base-Backbone interact. energy: -0.611 local terms energy: -198.263656 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -592.114130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257070 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -193.957 Base-Backbone interact. energy: -0.325 local terms energy: -184.843883 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -60.139 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -598.680252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752088 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -186.880 Base-Backbone interact. energy: -0.502 local terms energy: -176.688242 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -546.069515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.069515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125400 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.427 local terms energy: -163.057295 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -555.814477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287787 (E_RNA) where: Base-Base interactions energy: -380.951 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.549 local terms energy: -174.788348 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -53.713 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -464.021231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.021231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.106151 (E_RNA) where: Base-Base interactions energy: -315.278 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.711 local terms energy: -148.118031 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -43.622 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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -345.928685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.928685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.524519 (E_RNA) where: Base-Base interactions energy: -220.966 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.401 local terms energy: -125.157503 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -24.416 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: 42 Temperature: 1.300000 Total energy: -415.037858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.037858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.151551 (E_RNA) where: Base-Base interactions energy: -271.289 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.475 local terms energy: -143.387936 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -31.599 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: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -334.395355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.395355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.563723 (E_RNA) where: Base-Base interactions energy: -209.271 where: short stacking energy: -102.418 Base-Backbone interact. energy: 0.433 local terms energy: -125.726234 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -627.778645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.778645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.016842 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -190.100 Base-Backbone interact. energy: -0.393 local terms energy: -189.696553 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -597.671301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.671301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.809559 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -186.959 Base-Backbone interact. energy: -0.165 local terms energy: -187.987132 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -56.535 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -589.247897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469949 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -188.766 Base-Backbone interact. energy: -0.290 local terms energy: -186.064515 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -56.407 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -606.819960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886997 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -191.174 Base-Backbone interact. energy: -0.003 local terms energy: -178.207240 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -54.390 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -551.019528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.019528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.207332 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -164.345 Base-Backbone interact. energy: -1.456 local terms energy: -170.179994 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -40.709 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -550.608016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.832282 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.568 local terms energy: -165.368590 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -466.619435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.642976 (E_RNA) where: Base-Base interactions energy: -320.887 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.973 local terms energy: -144.782318 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -427.326637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.326637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.730828 (E_RNA) where: Base-Base interactions energy: -287.569 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.756 local terms energy: -139.406458 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -27.172 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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -406.483673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.483673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.673768 (E_RNA) where: Base-Base interactions energy: -270.936 where: short stacking energy: -127.843 Base-Backbone interact. energy: -1.942 local terms energy: -133.796341 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -28.859 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -333.363189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.644395 (E_RNA) where: Base-Base interactions energy: -210.669 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.786 local terms energy: -122.189732 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -628.630563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.630563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.858970 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -194.924 Base-Backbone interact. energy: -0.406 local terms energy: -184.598324 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -596.271582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.271582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643494 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -186.525 Base-Backbone interact. energy: -0.401 local terms energy: -191.623908 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -59.277 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: 44 Temperature: 1.000000 Total energy: -616.127430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.127430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.258269 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -193.907 Base-Backbone interact. energy: -0.864 local terms energy: -178.540833 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -569.163827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346207 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -176.295 Base-Backbone interact. energy: -0.960 local terms energy: -180.293642 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -552.729574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.729574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.837758 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -167.713 Base-Backbone interact. energy: -1.125 local terms energy: -170.315872 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -55.322 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -540.343858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.542955 (E_RNA) where: Base-Base interactions energy: -370.901 where: short stacking energy: -157.972 Base-Backbone interact. energy: -1.304 local terms energy: -168.338065 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.572 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: 44 Temperature: 1.200000 Total energy: -419.282589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.282589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.363797 (E_RNA) where: Base-Base interactions energy: -290.712 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.382 local terms energy: -128.270064 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -466.620512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.620512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.830264 (E_RNA) where: Base-Base interactions energy: -312.014 where: short stacking energy: -141.270 Base-Backbone interact. energy: -3.052 local terms energy: -151.764414 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -395.525069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.525069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.650999 (E_RNA) where: Base-Base interactions energy: -271.894 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.013 local terms energy: -123.743213 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -27.925 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -303.330441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.330441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.784747 (E_RNA) where: Base-Base interactions energy: -175.057 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.103 local terms energy: -128.624580 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -19.452 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: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -632.282938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.282938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.358663 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -190.884 Base-Backbone interact. energy: -1.350 local terms energy: -191.511734 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -52.625 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: 45 Temperature: 0.950000 Total energy: -617.488442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.488442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.587135 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -191.800 Base-Backbone interact. energy: -1.082 local terms energy: -177.096384 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -51.889 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -588.493154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.493154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684083 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.571 local terms energy: -166.995520 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -53.782 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -593.720975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900688 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -185.137 Base-Backbone interact. energy: -0.614 local terms energy: -187.097287 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -57.167 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -552.680611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740256 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.061 local terms energy: -167.496063 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -549.226541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659641 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.103 local terms energy: -167.740439 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -403.827752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.827752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.098318 (E_RNA) where: Base-Base interactions energy: -277.385 where: short stacking energy: -121.485 Base-Backbone interact. energy: -0.229 local terms energy: -126.484354 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -482.920672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.959824 (E_RNA) where: Base-Base interactions energy: -332.801 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.163 local terms energy: -149.996058 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -42.880 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: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -425.743417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.743417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.903296 (E_RNA) where: Base-Base interactions energy: -289.103 where: short stacking energy: -131.435 Base-Backbone interact. energy: -0.944 local terms energy: -135.856315 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -32.226 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -310.979750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.979750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.404513 (E_RNA) where: Base-Base interactions energy: -200.190 where: short stacking energy: -93.587 Base-Backbone interact. energy: 1.931 local terms energy: -113.144878 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -12.987 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: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -632.146749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.146749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.515471 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -199.243 Base-Backbone interact. energy: 0.752 local terms energy: -187.867824 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -54.110 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -622.038743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.038743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.127321 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -188.499 Base-Backbone interact. energy: -1.013 local terms energy: -180.871930 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -595.727098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839657 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -191.451 Base-Backbone interact. energy: -0.010 local terms energy: -183.709791 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -578.186916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540759 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -179.139 Base-Backbone interact. energy: -0.044 local terms energy: -174.339327 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -567.557399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.755838 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -188.136 Base-Backbone interact. energy: -0.002 local terms energy: -169.346256 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -53.792 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: 46 Temperature: 1.150000 Total energy: -555.564033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639350 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.584 local terms energy: -164.845162 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -44.543 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: 46 Temperature: 1.200000 Total energy: -459.304141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.304141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.439435 (E_RNA) where: Base-Base interactions energy: -317.633 where: short stacking energy: -132.460 Base-Backbone interact. energy: -1.259 local terms energy: -140.546989 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -28.970 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -469.745308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.745308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.157228 (E_RNA) where: Base-Base interactions energy: -322.150 where: short stacking energy: -141.379 Base-Backbone interact. energy: -1.955 local terms energy: -146.052122 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -428.957149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.957149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.494973 (E_RNA) where: Base-Base interactions energy: -300.444 where: short stacking energy: -129.550 Base-Backbone interact. energy: -0.132 local terms energy: -128.918669 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -307.871349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.871349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.294213 (E_RNA) where: Base-Base interactions energy: -195.477 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.269 local terms energy: -112.547763 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -20.686 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: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -628.479904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.479904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.568083 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -196.605 Base-Backbone interact. energy: -0.805 local terms energy: -185.407791 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -621.150774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.150774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.714150 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -205.346 Base-Backbone interact. energy: -0.013 local terms energy: -181.968497 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -55.063 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -586.594234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594234 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -185.627 Base-Backbone interact. energy: -0.429 local terms energy: -169.738310 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: -0.000 (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: 47 Temperature: 1.050000 Total energy: -578.787283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885345 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -186.900 Base-Backbone interact. energy: -0.019 local terms energy: -169.563908 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -565.806750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.806750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975080 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -184.004 Base-Backbone interact. energy: -0.670 local terms energy: -181.293201 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -51.005 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: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -569.812259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069147 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -181.192 Base-Backbone interact. energy: 0.879 local terms energy: -164.603982 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -478.556946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.556946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.640823 (E_RNA) where: Base-Base interactions energy: -322.458 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.620 local terms energy: -155.562336 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -40.884 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -419.275738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.275738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.896597 (E_RNA) where: Base-Base interactions energy: -291.077 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.224 local terms energy: -128.595788 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -37.644 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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -501.918417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.324104 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.357 local terms energy: -139.171540 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -40.786 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -315.430600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.430600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.046943 (E_RNA) where: Base-Base interactions energy: -210.050 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.747 local terms energy: -105.250811 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -636.582836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.582836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.643451 (E_RNA) where: Base-Base interactions energy: -446.235 where: short stacking energy: -194.099 Base-Backbone interact. energy: -0.723 local terms energy: -189.685845 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -629.053018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.053018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.161609 (E_RNA) where: Base-Base interactions energy: -447.702 where: short stacking energy: -200.957 Base-Backbone interact. energy: -0.021 local terms energy: -181.438160 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -602.939668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098690 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -190.437 Base-Backbone interact. energy: -0.137 local terms energy: -190.220154 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -56.546 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -591.896296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907735 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -188.452 Base-Backbone interact. energy: -0.003 local terms energy: -182.039344 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -58.797 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: 48 Temperature: 1.100000 Total energy: -558.238268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610226 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.781 local terms energy: -171.222632 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -571.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349842 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -197.715 Base-Backbone interact. energy: -0.045 local terms energy: -173.414720 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -55.112 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: 48 Temperature: 1.200000 Total energy: -474.477358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.477358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.667940 (E_RNA) where: Base-Base interactions energy: -332.048 where: short stacking energy: -155.693 Base-Backbone interact. energy: -1.459 local terms energy: -141.160965 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -429.204640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.204640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.005711 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.529 local terms energy: -137.086825 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -508.469487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.469487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.706551 (E_RNA) where: Base-Base interactions energy: -362.703 where: short stacking energy: -158.524 Base-Backbone interact. energy: 0.218 local terms energy: -146.221569 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -44.073 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -321.783944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.783944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.167076 (E_RNA) where: Base-Base interactions energy: -195.073 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.874 local terms energy: -126.220716 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -637.227926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.227926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.237877 (E_RNA) where: Base-Base interactions energy: -448.424 where: short stacking energy: -192.991 Base-Backbone interact. energy: -0.014 local terms energy: -188.800282 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -52.748 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: 49 Temperature: 0.950000 Total energy: -627.219536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.219536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.225648 (E_RNA) where: Base-Base interactions energy: -450.100 where: short stacking energy: -198.776 Base-Backbone interact. energy: -0.426 local terms energy: -176.699982 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -53.789 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -587.023713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257442 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -194.707 Base-Backbone interact. energy: -0.832 local terms energy: -175.289989 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -558.834279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875824 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.108 local terms energy: -160.423434 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -45.180 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: 49 Temperature: 1.100000 Total energy: -566.059616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198500 (E_RNA) where: Base-Base interactions energy: -388.672 where: short stacking energy: -184.929 Base-Backbone interact. energy: -0.441 local terms energy: -177.085936 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -565.635790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794212 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.377 local terms energy: -176.271911 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.320 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: 49 Temperature: 1.200000 Total energy: -463.642228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.642228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.870128 (E_RNA) where: Base-Base interactions energy: -333.656 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.531 local terms energy: -129.683052 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -31.696 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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -515.336473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.505688 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -162.647 Base-Backbone interact. energy: 0.787 local terms energy: -146.121603 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -42.586 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: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -381.297078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.297078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.563990 (E_RNA) where: Base-Base interactions energy: -254.225 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.217 local terms energy: -127.122268 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -26.278 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -314.829492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.829492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.906201 (E_RNA) where: Base-Base interactions energy: -202.856 where: short stacking energy: -95.579 Base-Backbone interact. energy: 3.744 local terms energy: -115.794320 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -16.186 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: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -629.424209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.424209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.513926 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -190.891 Base-Backbone interact. energy: -0.089 local terms energy: -184.473075 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.122 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: 50 Temperature: 0.950000 Total energy: -618.754964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.754964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.878040 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -196.689 Base-Backbone interact. energy: -0.043 local terms energy: -181.347704 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -591.178112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.178112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.527501 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -178.991 Base-Backbone interact. energy: -0.611 local terms energy: -182.631797 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -561.282072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395268 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -170.625 Base-Backbone interact. energy: 4.213 local terms energy: -163.788608 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -583.875787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265351 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -175.187 Base-Backbone interact. energy: 1.082 local terms energy: -187.154106 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -555.544011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.823164 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -190.710 Base-Backbone interact. energy: 1.205 local terms energy: -172.535269 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -561.189689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.189689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.233227 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -178.123 Base-Backbone interact. energy: -0.055 local terms energy: -158.484651 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -51.891 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -450.571928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.145821 (E_RNA) where: Base-Base interactions energy: -310.312 where: short stacking energy: -141.524 Base-Backbone interact. energy: 0.100 local terms energy: -140.934093 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -39.286 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -373.609119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.609119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.867917 (E_RNA) where: Base-Base interactions energy: -234.820 where: short stacking energy: -116.131 Base-Backbone interact. energy: 1.018 local terms energy: -140.065843 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -373.468070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.468070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.329564 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -124.227 Base-Backbone interact. energy: 2.234 local terms energy: -127.467886 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -632.448259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.448259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.533273 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -202.002 Base-Backbone interact. energy: -1.383 local terms energy: -183.167410 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -53.474 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: 51 Temperature: 0.950000 Total energy: -613.754496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.754496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.819750 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -188.928 Base-Backbone interact. energy: -0.887 local terms energy: -185.881319 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -582.743284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033257 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.056 local terms energy: -184.411633 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -54.401 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -600.474639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114787 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -188.686 Base-Backbone interact. energy: -0.159 local terms energy: -178.556155 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -533.642563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.642563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.959630 (E_RNA) where: Base-Base interactions energy: -364.643 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.113 local terms energy: -169.203776 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.495 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -556.807801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830188 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -175.486 Base-Backbone interact. energy: -1.044 local terms energy: -160.476783 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -45.449 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -561.044996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.297165 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -181.038 Base-Backbone interact. energy: -0.013 local terms energy: -172.041292 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -55.109 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -474.609390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.609390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832974 (E_RNA) where: Base-Base interactions energy: -323.151 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.108 local terms energy: -151.574610 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -35.974 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -333.375855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.375855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.486757 (E_RNA) where: Base-Base interactions energy: -218.835 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.296 local terms energy: -114.356009 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -319.679487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.679487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.757883 (E_RNA) where: Base-Base interactions energy: -194.311 where: short stacking energy: -88.268 Base-Backbone interact. energy: 0.214 local terms energy: -125.661134 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -22.108 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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -611.440584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.736859 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -187.357 Base-Backbone interact. energy: -1.272 local terms energy: -187.147011 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -52.356 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: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -634.801835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.801835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.982934 (E_RNA) where: Base-Base interactions energy: -440.908 where: short stacking energy: -191.486 Base-Backbone interact. energy: 0.460 local terms energy: -194.534831 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -55.324 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: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -596.070822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070822 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -185.341 Base-Backbone interact. energy: -1.422 local terms energy: -180.196474 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -572.557575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864121 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -190.490 Base-Backbone interact. energy: -0.361 local terms energy: -179.594643 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -54.925 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -578.875634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912497 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.187 local terms energy: -165.899408 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -52.466 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -531.125047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.125047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.193996 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -158.722 Base-Backbone interact. energy: -1.574 local terms energy: -163.477818 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.850 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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -547.847161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.507881 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.193 local terms energy: -154.306001 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -479.405547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.405547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.597502 (E_RNA) where: Base-Base interactions energy: -333.273 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.567 local terms energy: -145.757610 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -43.117 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -312.695016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.695016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.128798 (E_RNA) where: Base-Base interactions energy: -205.284 where: short stacking energy: -85.796 Base-Backbone interact. energy: 0.017 local terms energy: -107.862160 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -13.901 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -298.251781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.251781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.575714 (E_RNA) where: Base-Base interactions energy: -192.058 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.005 local terms energy: -106.512947 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -7.325 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: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -633.524863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.524863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.524863 (E_RNA) where: Base-Base interactions energy: -449.585 where: short stacking energy: -197.478 Base-Backbone interact. energy: -0.857 local terms energy: -183.082742 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: -0.000 (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: 53 Temperature: 0.950000 Total energy: -617.616168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.616168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.700268 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -178.339 Base-Backbone interact. energy: -0.171 local terms energy: -188.921911 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -56.801 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -597.502907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613989 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -193.234 Base-Backbone interact. energy: -0.725 local terms energy: -181.097248 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -584.396104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544428 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.960 local terms energy: -172.508721 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -51.435 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -577.757073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798974 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.580 local terms energy: -173.734679 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -566.678587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.678587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715039 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.002 local terms energy: -179.867734 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -547.786643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021191 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.001 local terms energy: -167.447519 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.947 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -477.657625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.418598 (E_RNA) where: Base-Base interactions energy: -316.504 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.712 local terms energy: -161.202370 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -323.155219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.155219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.307418 (E_RNA) where: Base-Base interactions energy: -203.517 where: short stacking energy: -110.768 Base-Backbone interact. energy: -1.372 local terms energy: -118.418752 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -26.152 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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -322.765157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.765157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.213668 (E_RNA) where: Base-Base interactions energy: -202.899 where: short stacking energy: -120.246 Base-Backbone interact. energy: 3.913 local terms energy: -124.227033 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -23.364 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: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -634.823288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.823288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.852908 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -191.309 Base-Backbone interact. energy: -1.249 local terms energy: -187.443261 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -53.908 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -623.190300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.190300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.500935 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -190.730 Base-Backbone interact. energy: -0.307 local terms energy: -182.862107 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -55.291 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -596.177528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284849 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -187.979 Base-Backbone interact. energy: -0.054 local terms energy: -181.032908 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -55.463 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -595.728528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754201 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -191.621 Base-Backbone interact. energy: -0.476 local terms energy: -178.809643 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -580.863201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.863201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906405 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -180.014 Base-Backbone interact. energy: -0.060 local terms energy: -176.638830 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -56.347 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: 54 Temperature: 1.150000 Total energy: -569.798660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.827075 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.046 local terms energy: -173.424131 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -529.900727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.900727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.072159 (E_RNA) where: Base-Base interactions energy: -375.898 where: short stacking energy: -178.669 Base-Backbone interact. energy: -0.106 local terms energy: -154.067436 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.721 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: 54 Temperature: 1.250000 Total energy: -477.246054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.246054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.409536 (E_RNA) where: Base-Base interactions energy: -325.535 where: short stacking energy: -140.792 Base-Backbone interact. energy: -1.559 local terms energy: -150.315397 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -42.998 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: 54 Temperature: 1.300000 Total energy: -314.538756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.538756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.639433 (E_RNA) where: Base-Base interactions energy: -199.369 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.364 local terms energy: -114.905858 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -290.913909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.913909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.582915 (E_RNA) where: Base-Base interactions energy: -172.257 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.291 local terms energy: -119.034915 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -632.019545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.019545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.245090 (E_RNA) where: Base-Base interactions energy: -452.539 where: short stacking energy: -188.299 Base-Backbone interact. energy: -0.122 local terms energy: -179.583326 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -603.608609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815064 (E_RNA) where: Base-Base interactions energy: -423.916 where: short stacking energy: -193.354 Base-Backbone interact. energy: -0.745 local terms energy: -179.154697 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -607.742472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910612 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.182 local terms energy: -181.753477 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -53.295 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -591.432841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750272 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -183.368 Base-Backbone interact. energy: -0.005 local terms energy: -186.647925 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -562.813311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.813311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.122029 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -177.598 Base-Backbone interact. energy: -0.183 local terms energy: -162.854753 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -575.754340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.079095 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -185.890 Base-Backbone interact. energy: -0.002 local terms energy: -188.250051 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -534.633185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.684658 (E_RNA) where: Base-Base interactions energy: -373.226 where: short stacking energy: -170.015 Base-Backbone interact. energy: -1.253 local terms energy: -160.205893 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -469.738646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.738646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.954416 (E_RNA) where: Base-Base interactions energy: -324.372 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.540 local terms energy: -145.042314 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -42.322 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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -327.198075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.198075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.281729 (E_RNA) where: Base-Base interactions energy: -198.041 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.385 local terms energy: -128.855590 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -18.192 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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -303.856242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.856242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.222005 (E_RNA) where: Base-Base interactions energy: -184.636 where: short stacking energy: -96.407 Base-Backbone interact. energy: -1.121 local terms energy: -118.464866 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -19.370 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -620.284507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.284507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.294311 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -191.560 Base-Backbone interact. energy: 1.354 local terms energy: -191.187347 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -56.179 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: 56 Temperature: 0.950000 Total energy: -622.873496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.873496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.987511 (E_RNA) where: Base-Base interactions energy: -436.649 where: short stacking energy: -195.829 Base-Backbone interact. energy: -0.303 local terms energy: -186.035656 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -595.996643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154995 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -203.985 Base-Backbone interact. energy: -0.003 local terms energy: -178.681103 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -604.442438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.677295 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -191.372 Base-Backbone interact. energy: -0.338 local terms energy: -176.536920 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -57.381 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -575.309872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.309872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784548 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -185.811 Base-Backbone interact. energy: -1.617 local terms energy: -177.753913 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -57.005 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -559.501860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565948 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.930 local terms energy: -172.088923 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -486.834215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.834215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.983007 (E_RNA) where: Base-Base interactions energy: -336.816 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.526 local terms energy: -149.640847 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -36.007 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: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -547.070082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567920 (E_RNA) where: Base-Base interactions energy: -381.891 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.370 local terms energy: -165.307020 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -368.659050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.659050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.966382 (E_RNA) where: Base-Base interactions energy: -247.304 where: short stacking energy: -111.111 Base-Backbone interact. energy: -1.462 local terms energy: -120.200784 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -22.503 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: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -310.088921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.088921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.122618 (E_RNA) where: Base-Base interactions energy: -203.131 where: short stacking energy: -116.381 Base-Backbone interact. energy: 0.783 local terms energy: -107.774573 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -615.574958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.574958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.768315 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -190.234 Base-Backbone interact. energy: -0.121 local terms energy: -178.349055 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -56.545 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -609.753871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.753871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.870957 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -193.044 Base-Backbone interact. energy: -0.323 local terms energy: -190.024664 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -62.028 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: 57 Temperature: 1.000000 Total energy: -616.329878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.329878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.370997 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -185.512 Base-Backbone interact. energy: -1.445 local terms energy: -194.844146 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -55.252 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -590.225826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331406 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -187.650 Base-Backbone interact. energy: -0.229 local terms energy: -178.725220 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -59.108 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -603.015504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015504 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -189.101 Base-Backbone interact. energy: -0.609 local terms energy: -169.844833 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: -0.000 (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: 57 Temperature: 1.150000 Total energy: -563.898565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.898565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022028 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.730 local terms energy: -182.856485 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -507.537047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.537047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.059452 (E_RNA) where: Base-Base interactions energy: -343.833 where: short stacking energy: -165.837 Base-Backbone interact. energy: -1.102 local terms energy: -163.124440 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -536.525026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.525026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.569868 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -167.785 Base-Backbone interact. energy: -1.069 local terms energy: -160.275599 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.992 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -370.474430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.474430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.554113 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -110.648 Base-Backbone interact. energy: 0.303 local terms energy: -128.925493 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -25.809 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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -323.494764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.494764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.683448 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.793 local terms energy: -120.450011 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -622.519634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.519634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.552990 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -192.385 Base-Backbone interact. energy: -0.015 local terms energy: -188.388070 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -606.797652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964077 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -186.311 Base-Backbone interact. energy: -0.680 local terms energy: -190.132038 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -58.800 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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -601.591961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679010 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -193.623 Base-Backbone interact. energy: -0.416 local terms energy: -182.860937 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -598.798404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.798404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.049552 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -180.701 Base-Backbone interact. energy: -0.406 local terms energy: -176.458893 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -574.720690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778077 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -190.000 Base-Backbone interact. energy: -0.120 local terms energy: -163.766443 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -54.350 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: 58 Temperature: 1.150000 Total energy: -589.725617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103681 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -190.217 Base-Backbone interact. energy: -0.012 local terms energy: -161.823361 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -52.078 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: 58 Temperature: 1.200000 Total energy: -520.052215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.052215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.344109 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -153.137 Base-Backbone interact. energy: 0.602 local terms energy: -151.954518 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -44.576 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -485.647968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.647968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692613 (E_RNA) where: Base-Base interactions energy: -339.996 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.459 local terms energy: -145.237207 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -46.268 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -371.614067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.614067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.103797 (E_RNA) where: Base-Base interactions energy: -237.972 where: short stacking energy: -108.629 Base-Backbone interact. energy: -0.373 local terms energy: -133.759400 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -24.658 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: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -309.404361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.404361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.669419 (E_RNA) where: Base-Base interactions energy: -178.580 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.105 local terms energy: -130.984311 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -23.112 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: 59 Temperature: 0.900000 Total energy: -624.318161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.318161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.320581 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -190.091 Base-Backbone interact. energy: -0.853 local terms energy: -185.586869 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -612.244620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.244620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247350 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -191.652 Base-Backbone interact. energy: -0.577 local terms energy: -191.820837 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -57.749 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: 59 Temperature: 1.000000 Total energy: -596.269546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283071 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -183.440 Base-Backbone interact. energy: -0.023 local terms energy: -189.413486 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -596.044307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.119578 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -184.499 Base-Backbone interact. energy: -0.388 local terms energy: -171.581210 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -49.097 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -578.249962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.249962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.414857 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -186.951 Base-Backbone interact. energy: -0.166 local terms energy: -177.443497 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -57.962 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -584.007542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012954 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.058 local terms energy: -175.799605 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.293 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -517.240291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.240291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.420274 (E_RNA) where: Base-Base interactions energy: -359.136 where: short stacking energy: -145.364 Base-Backbone interact. energy: 0.045 local terms energy: -158.329299 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.764 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: 59 Temperature: 1.250000 Total energy: -492.707341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.707341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.722241 (E_RNA) where: Base-Base interactions energy: -342.468 where: short stacking energy: -160.012 Base-Backbone interact. energy: -1.457 local terms energy: -148.796400 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.359 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: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -377.919351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.919351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.049926 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -121.266 Base-Backbone interact. energy: -1.240 local terms energy: -127.961456 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -19.946 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: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -296.677090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.677090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.097416 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.197 local terms energy: -99.515691 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -17.564 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -612.997363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.997363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.049830 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -186.989 Base-Backbone interact. energy: -0.108 local terms energy: -198.337583 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -56.217 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: 60 Temperature: 0.950000 Total energy: -613.683561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.683561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.685733 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -193.448 Base-Backbone interact. energy: -0.361 local terms energy: -178.702500 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -53.441 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -612.001192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.001192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.255235 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -198.785 Base-Backbone interact. energy: -0.049 local terms energy: -182.296980 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.114 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -590.392289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564751 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -179.073 Base-Backbone interact. energy: -1.019 local terms energy: -184.984911 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -584.128547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237229 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -189.411 Base-Backbone interact. energy: -0.378 local terms energy: -167.883310 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.037 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -556.117254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.117254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269051 (E_RNA) where: Base-Base interactions energy: -379.372 where: short stacking energy: -164.109 Base-Backbone interact. energy: -1.533 local terms energy: -175.363841 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -52.127 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -508.343667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.343667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569868 (E_RNA) where: Base-Base interactions energy: -352.066 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.108 local terms energy: -156.396016 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.690 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: 60 Temperature: 1.250000 Total energy: -491.938975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.938975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.138405 (E_RNA) where: Base-Base interactions energy: -331.519 where: short stacking energy: -158.174 Base-Backbone interact. energy: -1.012 local terms energy: -159.608088 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -332.772905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.772905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.855320 (E_RNA) where: Base-Base interactions energy: -209.754 where: short stacking energy: -110.894 Base-Backbone interact. energy: 1.341 local terms energy: -124.442469 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -20.237 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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -324.488941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.488941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.543272 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -101.042 Base-Backbone interact. energy: -0.387 local terms energy: -105.893125 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -17.741 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: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -620.166130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.166130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.166130 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -196.107 Base-Backbone interact. energy: -0.364 local terms energy: -183.446453 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -58.479 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: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -623.215995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.215995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.398162 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -189.071 Base-Backbone interact. energy: -0.099 local terms energy: -188.529868 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -596.403934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.480654 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -181.814 Base-Backbone interact. energy: -0.109 local terms energy: -174.186341 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -50.169 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: 61 Temperature: 1.050000 Total energy: -603.397742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415550 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -183.295 Base-Backbone interact. energy: -0.365 local terms energy: -185.891555 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -57.592 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -581.401289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480209 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -184.454 Base-Backbone interact. energy: -0.830 local terms energy: -172.801884 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -546.287330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.287330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367554 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -172.648 Base-Backbone interact. energy: 0.733 local terms energy: -151.968908 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -483.112683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.112683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.643634 (E_RNA) where: Base-Base interactions energy: -336.729 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.118 local terms energy: -146.796248 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -447.547618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.547618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.822989 (E_RNA) where: Base-Base interactions energy: -311.273 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.512 local terms energy: -136.038152 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -34.011 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: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -350.419238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.419238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.500050 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.731 local terms energy: -126.708444 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -357.386184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.386184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.947901 (E_RNA) where: Base-Base interactions energy: -264.949 where: short stacking energy: -115.164 Base-Backbone interact. energy: 0.516 local terms energy: -93.514817 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -639.647453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.647453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.739495 (E_RNA) where: Base-Base interactions energy: -449.331 where: short stacking energy: -199.214 Base-Backbone interact. energy: -0.068 local terms energy: -190.340393 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -602.979552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182241 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -191.208 Base-Backbone interact. energy: -0.217 local terms energy: -184.514066 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -605.053306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233491 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -187.448 Base-Backbone interact. energy: -1.731 local terms energy: -180.513815 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -53.250 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: 62 Temperature: 1.050000 Total energy: -580.346096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535141 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.306 local terms energy: -180.433023 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -567.460802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.501616 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.137 local terms energy: -160.676895 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -538.810900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.810900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207587 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -168.168 Base-Backbone interact. energy: -1.786 local terms energy: -156.708348 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -47.016 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -490.281889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651100 (E_RNA) where: Base-Base interactions energy: -345.798 where: short stacking energy: -168.030 Base-Backbone interact. energy: -1.356 local terms energy: -143.497753 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -498.772540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.772540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.985688 (E_RNA) where: Base-Base interactions energy: -351.118 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.572 local terms energy: -147.295192 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -332.524203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.524203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.894050 (E_RNA) where: Base-Base interactions energy: -208.813 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.506 local terms energy: -123.575065 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -321.566135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.566135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.687032 (E_RNA) where: Base-Base interactions energy: -197.090 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.485 local terms energy: -124.111835 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -17.842 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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -632.266395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.266395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.285555 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -195.303 Base-Backbone interact. energy: -0.289 local terms energy: -189.242799 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -605.239973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.350354 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -192.124 Base-Backbone interact. energy: -0.277 local terms energy: -182.172199 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -594.803635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128074 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -194.705 Base-Backbone interact. energy: -0.432 local terms energy: -180.451218 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -57.433 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -600.120721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157871 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -184.448 Base-Backbone interact. energy: -1.256 local terms energy: -186.754628 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -54.679 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: 63 Temperature: 1.100000 Total energy: -590.869599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.894710 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -186.732 Base-Backbone interact. energy: -0.011 local terms energy: -161.019683 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -51.037 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -572.621218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172603 (E_RNA) where: Base-Base interactions energy: -401.321 where: short stacking energy: -185.049 Base-Backbone interact. energy: -0.036 local terms energy: -171.815616 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -490.090074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.090074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.160031 (E_RNA) where: Base-Base interactions energy: -341.003 where: short stacking energy: -153.269 Base-Backbone interact. energy: -1.444 local terms energy: -147.712480 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -42.047 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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -480.235087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.555921 (E_RNA) where: Base-Base interactions energy: -326.780 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.172 local terms energy: -153.604220 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.328 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -334.502760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.502760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.944673 (E_RNA) where: Base-Base interactions energy: -215.896 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.699 local terms energy: -118.349236 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -27.724 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -334.925715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.925715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.440141 (E_RNA) where: Base-Base interactions energy: -212.010 where: short stacking energy: -97.793 Base-Backbone interact. energy: -1.263 local terms energy: -122.166551 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -21.704 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -606.401402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.401402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500662 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -188.721 Base-Backbone interact. energy: -0.881 local terms energy: -179.884741 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -617.377629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.377629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.608262 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -192.285 Base-Backbone interact. energy: -0.011 local terms energy: -187.476180 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -589.426009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532552 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -191.275 Base-Backbone interact. energy: -0.041 local terms energy: -174.166225 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -57.109 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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.861395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086463 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -181.402 Base-Backbone interact. energy: -0.991 local terms energy: -179.597251 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -58.301 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -591.988705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.988705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079045 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -177.489 Base-Backbone interact. energy: -1.333 local terms energy: -170.055708 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -596.454742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658376 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -188.866 Base-Backbone interact. energy: -0.003 local terms energy: -174.499871 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -490.834114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.834114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.022763 (E_RNA) where: Base-Base interactions energy: -344.207 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.967 local terms energy: -145.848526 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -468.301975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.301975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.484935 (E_RNA) where: Base-Base interactions energy: -312.057 where: short stacking energy: -149.108 Base-Backbone interact. energy: -1.303 local terms energy: -155.125244 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -323.319748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.319748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.580673 (E_RNA) where: Base-Base interactions energy: -201.771 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.364 local terms energy: -121.445913 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -20.206 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -299.984186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.984186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.409585 (E_RNA) where: Base-Base interactions energy: -194.167 where: short stacking energy: -95.370 Base-Backbone interact. energy: 1.004 local terms energy: -107.246908 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -18.478 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -608.611102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798949 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -192.639 Base-Backbone interact. energy: -0.619 local terms energy: -181.313095 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -52.272 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -622.053207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.053207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.172042 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -193.643 Base-Backbone interact. energy: -0.401 local terms energy: -191.690153 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -585.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.890722 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -185.896 Base-Backbone interact. energy: -0.424 local terms energy: -185.182817 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -56.757 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -579.699838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024613 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -186.823 Base-Backbone interact. energy: -0.002 local terms energy: -186.541031 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -589.829805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913079 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -183.328 Base-Backbone interact. energy: -0.415 local terms energy: -171.160916 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -513.230901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.230901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.260324 (E_RNA) where: Base-Base interactions energy: -362.623 where: short stacking energy: -152.342 Base-Backbone interact. energy: 0.005 local terms energy: -150.642069 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -567.449581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.449581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464258 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -180.555 Base-Backbone interact. energy: -0.323 local terms energy: -161.162437 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -51.111 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: 65 Temperature: 1.250000 Total energy: -491.892636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.892636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.898906 (E_RNA) where: Base-Base interactions energy: -333.067 where: short stacking energy: -156.437 Base-Backbone interact. energy: 0.391 local terms energy: -159.223258 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -321.142179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.142179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.428462 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.050 local terms energy: -115.936761 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -322.837988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.487416 (E_RNA) where: Base-Base interactions energy: -202.256 where: short stacking energy: -96.250 Base-Backbone interact. energy: -1.249 local terms energy: -119.982391 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -13.630 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -610.898848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.898848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.918301 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -188.548 Base-Backbone interact. energy: -0.206 local terms energy: -181.619213 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.018 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -625.231716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.231716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.272595 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -194.282 Base-Backbone interact. energy: -0.025 local terms energy: -192.516469 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -590.503307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.503307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526599 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -178.265 Base-Backbone interact. energy: -0.414 local terms energy: -181.216714 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -53.543 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -581.112119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270710 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -187.061 Base-Backbone interact. energy: 0.870 local terms energy: -187.740053 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -56.252 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -600.347380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356252 (E_RNA) where: Base-Base interactions energy: -413.712 where: short stacking energy: -184.794 Base-Backbone interact. energy: -0.846 local terms energy: -185.798063 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -55.674 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -467.959874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.959874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.132802 (E_RNA) where: Base-Base interactions energy: -324.041 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.590 local terms energy: -143.501577 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -38.873 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -560.616801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.616801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.037422 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -182.953 Base-Backbone interact. energy: -0.795 local terms energy: -168.986926 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -49.787 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -475.072898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.072898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.472980 (E_RNA) where: Base-Base interactions energy: -316.825 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.856 local terms energy: -157.792544 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -322.209853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.209853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.307518 (E_RNA) where: Base-Base interactions energy: -205.559 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.375 local terms energy: -116.373433 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -319.039072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.039072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.298307 (E_RNA) where: Base-Base interactions energy: -194.282 where: short stacking energy: -106.884 Base-Backbone interact. energy: -0.058 local terms energy: -124.958186 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -620.586809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.586809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.696956 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -182.547 Base-Backbone interact. energy: -0.096 local terms energy: -197.996407 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -603.149949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158868 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -186.299 Base-Backbone interact. energy: -0.567 local terms energy: -180.931747 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -608.072009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174479 (E_RNA) where: Base-Base interactions energy: -434.645 where: short stacking energy: -190.271 Base-Backbone interact. energy: -1.379 local terms energy: -172.150789 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -610.895540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.895540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.038322 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -182.093 Base-Backbone interact. energy: -0.104 local terms energy: -176.398384 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -55.047 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -568.746921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250860 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.576 local terms energy: -181.747419 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -557.607627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734763 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.855 local terms energy: -162.436356 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -43.618 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -475.930645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.930645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.682893 (E_RNA) where: Base-Base interactions energy: -320.028 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.217 local terms energy: -156.437601 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -469.959928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.228710 (E_RNA) where: Base-Base interactions energy: -330.123 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.179 local terms energy: -139.926815 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -317.721527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.899132 (E_RNA) where: Base-Base interactions energy: -194.354 where: short stacking energy: -109.927 Base-Backbone interact. energy: -0.634 local terms energy: -122.911339 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -338.948893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.948893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.095145 (E_RNA) where: Base-Base interactions energy: -217.104 where: short stacking energy: -98.390 Base-Backbone interact. energy: 3.739 local terms energy: -125.729860 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -633.716003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.716003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.840961 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -194.619 Base-Backbone interact. energy: -0.040 local terms energy: -200.681789 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -601.668794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.668794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696675 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -183.802 Base-Backbone interact. energy: -1.356 local terms energy: -189.722778 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -612.746683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.746683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.795850 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -183.907 Base-Backbone interact. energy: -0.022 local terms energy: -173.127546 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -53.507 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -597.677285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867250 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -186.283 Base-Backbone interact. energy: 0.432 local terms energy: -184.963776 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -569.439091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439091 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -186.772 Base-Backbone interact. energy: -0.386 local terms energy: -178.135462 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -571.246131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371611 (E_RNA) where: Base-Base interactions energy: -399.666 where: short stacking energy: -180.336 Base-Backbone interact. energy: -0.421 local terms energy: -171.284679 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -52.877 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -486.039486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.039486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293992 (E_RNA) where: Base-Base interactions energy: -343.440 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.685 local terms energy: -142.169441 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -478.204873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.204873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.459718 (E_RNA) where: Base-Base interactions energy: -327.112 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.316 local terms energy: -151.031218 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.084 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -336.852719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.852719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.857018 (E_RNA) where: Base-Base interactions energy: -216.335 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.451 local terms energy: -120.071271 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -24.764 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -314.188597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.188597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.329431 (E_RNA) where: Base-Base interactions energy: -203.893 where: short stacking energy: -99.294 Base-Backbone interact. energy: -0.863 local terms energy: -109.573187 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -631.484220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.484220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.607117 (E_RNA) where: Base-Base interactions energy: -436.830 where: short stacking energy: -199.602 Base-Backbone interact. energy: -1.205 local terms energy: -193.572650 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -56.361 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -629.208101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.208101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.222836 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -190.802 Base-Backbone interact. energy: -1.464 local terms energy: -185.599133 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -55.430 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: 69 Temperature: 1.000000 Total energy: -590.360446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528363 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -179.605 Base-Backbone interact. energy: -0.317 local terms energy: -188.547421 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -56.622 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -574.978459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100369 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -179.939 Base-Backbone interact. energy: -0.008 local terms energy: -172.647884 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -582.918173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203417 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -184.202 Base-Backbone interact. energy: -0.785 local terms energy: -167.460134 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -51.014 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -578.048502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.216194 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.292 local terms energy: -168.376515 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -490.372302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.372302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.790805 (E_RNA) where: Base-Base interactions energy: -339.759 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.006 local terms energy: -151.025484 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -460.468581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.468581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.671780 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -147.498 Base-Backbone interact. energy: 1.309 local terms energy: -142.535505 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.806 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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -327.506219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.506219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756717 (E_RNA) where: Base-Base interactions energy: -208.157 where: short stacking energy: -101.052 Base-Backbone interact. energy: -0.449 local terms energy: -119.150048 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -21.540 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: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -301.714330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.714330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.955534 (E_RNA) where: Base-Base interactions energy: -191.980 where: short stacking energy: -90.613 Base-Backbone interact. energy: -0.174 local terms energy: -109.801190 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -13.476 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -650.560825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.560825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.608487 (E_RNA) where: Base-Base interactions energy: -453.139 where: short stacking energy: -202.655 Base-Backbone interact. energy: -0.056 local terms energy: -197.413329 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -56.855 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: 70 Temperature: 0.950000 Total energy: -613.855168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.855168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.901932 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -191.664 Base-Backbone interact. energy: -0.700 local terms energy: -186.422169 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -54.611 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -600.115900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.198175 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -191.263 Base-Backbone interact. energy: -0.001 local terms energy: -181.258719 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -585.217080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.381253 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -186.232 Base-Backbone interact. energy: -1.167 local terms energy: -179.355733 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -587.363290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397302 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -188.097 Base-Backbone interact. energy: -0.391 local terms energy: -169.447745 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -52.753 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -562.873578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401569 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.612 local terms energy: -164.434560 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.503 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -542.858269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.858269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194538 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -167.372 Base-Backbone interact. energy: -1.052 local terms energy: -166.419283 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -43.904 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -454.889664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.889664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.163902 (E_RNA) where: Base-Base interactions energy: -318.201 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.588 local terms energy: -136.374953 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -35.764 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: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -356.739553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.739553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.219725 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -117.084 Base-Backbone interact. energy: -0.068 local terms energy: -129.848275 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -293.069984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.069984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.210924 (E_RNA) where: Base-Base interactions energy: -171.105 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.542 local terms energy: -121.564201 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -643.274264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.274264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.370028 (E_RNA) where: Base-Base interactions energy: -454.593 where: short stacking energy: -204.740 Base-Backbone interact. energy: -0.433 local terms energy: -188.344674 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -615.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.172107 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -183.090 Base-Backbone interact. energy: -2.545 local terms energy: -182.661125 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -587.789414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801572 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -189.213 Base-Backbone interact. energy: -0.722 local terms energy: -187.515365 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -56.268 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: 71 Temperature: 1.050000 Total energy: -595.254059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.254059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304870 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -191.644 Base-Backbone interact. energy: -0.104 local terms energy: -174.225065 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -567.083579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131137 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -173.268521 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -53.231 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: 71 Temperature: 1.150000 Total energy: -557.487720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603388 (E_RNA) where: Base-Base interactions energy: -397.499 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.778 local terms energy: -159.326686 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -511.032115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.032115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.167857 (E_RNA) where: Base-Base interactions energy: -361.445 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.706 local terms energy: -149.016371 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -41.980 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: 71 Temperature: 1.250000 Total energy: -459.638378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.638378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743834 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -140.486 Base-Backbone interact. energy: 0.336 local terms energy: -141.629389 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -37.683 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: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -347.473763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.473763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.545823 (E_RNA) where: Base-Base interactions energy: -229.838 where: short stacking energy: -114.495 Base-Backbone interact. energy: 1.637 local terms energy: -119.344927 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -31.225 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -288.001283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.001283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.680596 (E_RNA) where: Base-Base interactions energy: -168.651 where: short stacking energy: -76.053 Base-Backbone interact. energy: -0.670 local terms energy: -119.359349 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -10.537 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -632.158900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.158900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.241411 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.931 local terms energy: -192.617521 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -613.783083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.783083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.793093 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -196.664 Base-Backbone interact. energy: 0.740 local terms energy: -187.012707 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -54.222 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -600.646387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880893 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -187.757 Base-Backbone interact. energy: -0.633 local terms energy: -182.229857 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -53.143 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -593.134702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354532 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -189.635 Base-Backbone interact. energy: -1.401 local terms energy: -164.462911 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -54.533 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -582.883713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125711 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.527 local terms energy: -173.486820 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -558.366515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.366515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834363 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -163.519 Base-Backbone interact. energy: -1.000 local terms energy: -169.413197 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -506.097759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.149470 (E_RNA) where: Base-Base interactions energy: -358.965 where: short stacking energy: -158.713 Base-Backbone interact. energy: 0.848 local terms energy: -148.032635 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -460.885126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.885126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.427201 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.980 local terms energy: -157.216181 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -40.094 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -319.348589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.348589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.516795 (E_RNA) where: Base-Base interactions energy: -192.343 where: short stacking energy: -104.752 Base-Backbone interact. energy: 1.141 local terms energy: -128.315091 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -21.856 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: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -300.278606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.278606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.418518 (E_RNA) where: Base-Base interactions energy: -174.341 where: short stacking energy: -83.440 Base-Backbone interact. energy: -1.159 local terms energy: -124.918528 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -630.448008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.448008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.574000 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -190.712 Base-Backbone interact. energy: -0.264 local terms energy: -199.859508 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -56.358 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: 73 Temperature: 0.950000 Total energy: -628.634691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.634691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.726905 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -190.511 Base-Backbone interact. energy: -0.139 local terms energy: -189.023411 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -56.712 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -605.273027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.273027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302046 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -188.501 Base-Backbone interact. energy: -0.497 local terms energy: -176.171563 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -54.870 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -578.718525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030682 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.432 local terms energy: -170.651999 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -604.706610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.005431 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -184.080 Base-Backbone interact. energy: -0.480 local terms energy: -183.177107 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -561.617397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.617397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857605 (E_RNA) where: Base-Base interactions energy: -382.403 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.117 local terms energy: -179.337373 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -525.553845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.553845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766283 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.401 local terms energy: -156.837824 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -43.547 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -468.551394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.551394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.986372 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -146.744 Base-Backbone interact. energy: -1.673 local terms energy: -140.694964 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -37.985 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -333.272180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.272180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.417433 (E_RNA) where: Base-Base interactions energy: -222.430 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.633 local terms energy: -110.354437 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -17.862 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: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -311.063954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.063954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.108119 (E_RNA) where: Base-Base interactions energy: -188.167 where: short stacking energy: -98.085 Base-Backbone interact. energy: 0.187 local terms energy: -123.128274 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -623.056890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.056890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.359719 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -192.723 Base-Backbone interact. energy: -0.033 local terms energy: -186.808516 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -58.271 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -627.152569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.152569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.320781 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -191.540 Base-Backbone interact. energy: -0.385 local terms energy: -191.305365 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -55.694 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -597.117626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298436 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -191.578 Base-Backbone interact. energy: -0.496 local terms energy: -187.249596 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -57.543 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -597.737943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749606 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -190.675 Base-Backbone interact. energy: -0.057 local terms energy: -179.374598 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -56.079 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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -586.257995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.257995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288573 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -186.873 Base-Backbone interact. energy: -0.049 local terms energy: -171.401471 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -537.465934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.465934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.501205 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -159.509 Base-Backbone interact. energy: -1.150 local terms energy: -163.184975 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -514.751464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.751464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.828132 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.496 local terms energy: -148.297688 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -471.570208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.570208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.762729 (E_RNA) where: Base-Base interactions energy: -327.839 where: short stacking energy: -146.582 Base-Backbone interact. energy: -1.389 local terms energy: -142.534054 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -31.415 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -320.003991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.003991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.036591 (E_RNA) where: Base-Base interactions energy: -198.843 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.585 local terms energy: -120.608651 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -13.698 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -304.696362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.696362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.827385 (E_RNA) where: Base-Base interactions energy: -190.129 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.856 local terms energy: -113.842503 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -9.016 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -623.374026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.374026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.384694 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -196.079 Base-Backbone interact. energy: -0.375 local terms energy: -185.433058 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -54.296 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: 75 Temperature: 0.950000 Total energy: -610.783211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.783211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.874501 (E_RNA) where: Base-Base interactions energy: -422.497 where: short stacking energy: -185.921 Base-Backbone interact. energy: -0.274 local terms energy: -188.104309 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -590.469179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060415 (E_RNA) where: Base-Base interactions energy: -402.571 where: short stacking energy: -187.785 Base-Backbone interact. energy: -1.032 local terms energy: -187.457326 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -605.775600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.775600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864937 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -187.752 Base-Backbone interact. energy: -0.012 local terms energy: -176.066639 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.890 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -593.316708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.569683 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -185.473 Base-Backbone interact. energy: -0.044 local terms energy: -180.627801 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -521.729941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.729941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902223 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.044 local terms energy: -152.895194 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -49.507 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -503.548528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.861578 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -152.431 Base-Backbone interact. energy: -2.512 local terms energy: -157.560252 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -468.406034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.406034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.932303 (E_RNA) where: Base-Base interactions energy: -321.607 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.046 local terms energy: -147.279312 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -348.725529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.725529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.197728 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.904 local terms energy: -141.590455 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -25.140 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -311.263041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.263041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.423721 (E_RNA) where: Base-Base interactions energy: -201.442 where: short stacking energy: -97.718 Base-Backbone interact. energy: -0.348 local terms energy: -109.633580 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -13.017 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: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -622.328796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.328796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.536362 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -203.633 Base-Backbone interact. energy: -0.292 local terms energy: -183.678213 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -621.910265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.910265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.913999 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -184.262 Base-Backbone interact. energy: -0.608 local terms energy: -187.606345 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -593.194156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336910 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -179.259 Base-Backbone interact. energy: -0.032 local terms energy: -182.830642 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -55.866 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -606.564688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.864344 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -188.563 Base-Backbone interact. energy: -1.471 local terms energy: -183.888155 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -54.023 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: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -597.476489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564662 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -185.725 Base-Backbone interact. energy: -0.797 local terms energy: -163.017928 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -533.315128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.476586 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.105 local terms energy: -164.739431 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -43.229 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -484.195955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.195955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401002 (E_RNA) where: Base-Base interactions energy: -322.338 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.850 local terms energy: -161.212883 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -475.608480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.608480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.835946 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.650 local terms energy: -155.470371 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -39.624 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -341.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.943092 (E_RNA) where: Base-Base interactions energy: -229.862 where: short stacking energy: -108.441 Base-Backbone interact. energy: 0.616 local terms energy: -112.697372 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -18.425 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -313.658486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.658486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.424688 (E_RNA) where: Base-Base interactions energy: -198.174 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.811 local terms energy: -115.440232 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -20.606 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -623.451731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.451731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.482727 (E_RNA) where: Base-Base interactions energy: -441.045 where: short stacking energy: -190.203 Base-Backbone interact. energy: -0.454 local terms energy: -181.983419 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -54.284 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: 77 Temperature: 0.950000 Total energy: -619.834068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.834068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.199020 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -196.893 Base-Backbone interact. energy: -0.608 local terms energy: -179.998655 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -57.526 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: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -573.213224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.213224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223781 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -178.985 Base-Backbone interact. energy: -0.859 local terms energy: -185.697083 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.464 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: 77 Temperature: 1.050000 Total energy: -598.559980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646352 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -192.114 Base-Backbone interact. energy: -1.214 local terms energy: -164.366403 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -53.021 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: 77 Temperature: 1.100000 Total energy: -589.397033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408252 (E_RNA) where: Base-Base interactions energy: -419.941 where: short stacking energy: -182.764 Base-Backbone interact. energy: -0.002 local terms energy: -169.465935 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.487 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -531.059604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.059604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.085645 (E_RNA) where: Base-Base interactions energy: -380.207 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.069 local terms energy: -150.809496 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -445.912773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.912773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.372211 (E_RNA) where: Base-Base interactions energy: -300.997 where: short stacking energy: -138.227 Base-Backbone interact. energy: -1.337 local terms energy: -144.038545 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -36.178 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: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -433.576568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.576568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.640417 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -139.021 Base-Backbone interact. energy: 1.022 local terms energy: -131.105466 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -351.715932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.715932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903683 (E_RNA) where: Base-Base interactions energy: -224.454 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.140 local terms energy: -127.309721 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -26.730 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -303.722439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.722439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.969169 (E_RNA) where: Base-Base interactions energy: -189.549 where: short stacking energy: -103.994 Base-Backbone interact. energy: -0.227 local terms energy: -114.192947 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -12.403 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -633.829238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.829238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.829539 (E_RNA) where: Base-Base interactions energy: -449.287 where: short stacking energy: -201.782 Base-Backbone interact. energy: -0.837 local terms energy: -183.706094 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -626.511344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.511344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.702545 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.220 local terms energy: -182.743141 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -616.653812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.653812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.873291 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -188.011 Base-Backbone interact. energy: -1.090 local terms energy: -183.417485 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -57.920 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: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -574.125370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385753 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -171.835 Base-Backbone interact. energy: -1.268 local terms energy: -193.362426 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -592.394726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.634731 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -189.456 Base-Backbone interact. energy: -0.073 local terms energy: -173.296156 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -53.542 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -525.866867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.866867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.005704 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.739 local terms energy: -147.498747 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -460.243556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.243556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.371562 (E_RNA) where: Base-Base interactions energy: -315.740 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.097 local terms energy: -144.534761 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -445.638518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.638518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.707380 (E_RNA) where: Base-Base interactions energy: -301.332 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.625 local terms energy: -143.749948 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -362.544438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.544438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.208653 (E_RNA) where: Base-Base interactions energy: -227.028 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.730 local terms energy: -135.450504 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -338.724144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.724144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.804898 (E_RNA) where: Base-Base interactions energy: -216.368 where: short stacking energy: -108.175 Base-Backbone interact. energy: -1.451 local terms energy: -120.985757 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -25.752 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: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -634.165435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.165435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.204696 (E_RNA) where: Base-Base interactions energy: -448.228 where: short stacking energy: -193.569 Base-Backbone interact. energy: -0.208 local terms energy: -185.768237 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -622.564370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.580496 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -197.403 Base-Backbone interact. energy: -0.007 local terms energy: -179.784183 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -598.023248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101667 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -180.132 Base-Backbone interact. energy: -0.309 local terms energy: -188.631871 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -594.243379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.243379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.369899 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.484 local terms energy: -175.542906 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -565.183556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274330 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -182.385 Base-Backbone interact. energy: -0.213 local terms energy: -177.600257 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -513.126995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.126995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467668 (E_RNA) where: Base-Base interactions energy: -351.741 where: short stacking energy: -140.793 Base-Backbone interact. energy: 1.597 local terms energy: -163.324168 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -465.938948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.938948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744266 (E_RNA) where: Base-Base interactions energy: -315.172 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.584 local terms energy: -150.988314 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -442.176614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.176614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.212289 (E_RNA) where: Base-Base interactions energy: -306.753 where: short stacking energy: -138.274 Base-Backbone interact. energy: -1.268 local terms energy: -134.191262 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -35.083 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -389.301012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.301012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.372271 (E_RNA) where: Base-Base interactions energy: -272.030 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.304 local terms energy: -117.038883 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -25.013 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -327.968458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.968458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.108522 (E_RNA) where: Base-Base interactions energy: -204.710 where: short stacking energy: -96.666 Base-Backbone interact. energy: 1.440 local terms energy: -124.838312 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -628.478582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.478582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.752494 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -184.559 Base-Backbone interact. energy: -0.397 local terms energy: -184.444480 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -621.256934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.256934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.264201 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -186.965 Base-Backbone interact. energy: -0.606 local terms energy: -189.451644 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.344 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -621.842733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.842733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.914986 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -195.409 Base-Backbone interact. energy: -0.243 local terms energy: -187.713881 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -54.848 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -598.678089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954485 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -193.562 Base-Backbone interact. energy: -1.300 local terms energy: -171.821929 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -579.737402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822855 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -188.459 Base-Backbone interact. energy: -0.431 local terms energy: -180.358413 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -548.450054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.932545 (E_RNA) where: Base-Base interactions energy: -376.852 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.420 local terms energy: -171.660804 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.344 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -484.178746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.178746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.282547 (E_RNA) where: Base-Base interactions energy: -327.638 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.737 local terms energy: -155.907160 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -37.501 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -466.658307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.738677 (E_RNA) where: Base-Base interactions energy: -321.231 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.468 local terms energy: -145.039062 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -38.075 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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -423.300889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.300889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.877471 (E_RNA) where: Base-Base interactions energy: -289.026 where: short stacking energy: -127.974 Base-Backbone interact. energy: -1.607 local terms energy: -133.244268 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -331.963290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.963290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.217088 (E_RNA) where: Base-Base interactions energy: -201.561 where: short stacking energy: -96.864 Base-Backbone interact. energy: 1.032 local terms energy: -131.688200 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -21.922 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: 81 Temperature: 0.900000 Total energy: -632.445037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.445037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.457492 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -196.912 Base-Backbone interact. energy: -0.528 local terms energy: -188.565539 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -53.735 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -620.761740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.761740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.249506 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -193.162 Base-Backbone interact. energy: -0.004 local terms energy: -193.902598 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -56.981 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -613.274962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.274962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.403879 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -195.386 Base-Backbone interact. energy: -0.666 local terms energy: -170.348097 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -576.872931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.872931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.904358 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.352 local terms energy: -168.283995 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -56.544 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: 81 Temperature: 1.100000 Total energy: -582.485168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.485168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608429 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -177.139 Base-Backbone interact. energy: -0.531 local terms energy: -164.050151 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.127 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -549.102462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.102462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409498 (E_RNA) where: Base-Base interactions energy: -371.085 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.011 local terms energy: -178.313613 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.801 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -484.001417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.001417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.727413 (E_RNA) where: Base-Base interactions energy: -326.787 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.009 local terms energy: -157.931006 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -46.043 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: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -438.386457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.386457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.901076 (E_RNA) where: Base-Base interactions energy: -299.411 where: short stacking energy: -148.230 Base-Backbone interact. energy: -2.304 local terms energy: -137.186208 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.766 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -448.686442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.686442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.801468 (E_RNA) where: Base-Base interactions energy: -307.496 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.347 local terms energy: -140.958982 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -36.916 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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -306.889792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.889792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.610854 (E_RNA) where: Base-Base interactions energy: -201.195 where: short stacking energy: -86.776 Base-Backbone interact. energy: 1.268 local terms energy: -107.684022 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -632.401119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.401119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.628881 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -198.485 Base-Backbone interact. energy: -0.293 local terms energy: -193.452176 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -57.448 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -616.447382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.447382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.514208 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -193.058 Base-Backbone interact. energy: -0.184 local terms energy: -180.701190 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.763 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: 82 Temperature: 1.000000 Total energy: -602.013213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285233 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -187.557 Base-Backbone interact. energy: -0.075 local terms energy: -176.576695 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -53.166 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -579.072710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273323 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -186.742 Base-Backbone interact. energy: -1.831 local terms energy: -174.589523 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -57.829 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -558.994082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225757 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.071 local terms energy: -157.858028 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -564.085423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195074 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -185.210 Base-Backbone interact. energy: -0.264 local terms energy: -154.827621 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -51.621 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: 82 Temperature: 1.200000 Total energy: -493.303199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.303199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616107 (E_RNA) where: Base-Base interactions energy: -331.773 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.159 local terms energy: -161.684710 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -472.015286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.222034 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.788 local terms energy: -147.775819 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -39.545 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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -427.258639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.716929 (E_RNA) where: Base-Base interactions energy: -290.597 where: short stacking energy: -121.858 Base-Backbone interact. energy: 0.039 local terms energy: -137.159056 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -32.198 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: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -311.699584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.699584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.954410 (E_RNA) where: Base-Base interactions energy: -201.608 where: short stacking energy: -105.315 Base-Backbone interact. energy: 1.366 local terms energy: -111.712337 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -634.892575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.892575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.903009 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -195.014 Base-Backbone interact. energy: 0.900 local terms energy: -195.471035 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -615.658274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.658274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.714528 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -192.952 Base-Backbone interact. energy: -1.111 local terms energy: -177.743059 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -609.239817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.239817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471529 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -183.852 Base-Backbone interact. energy: -0.504 local terms energy: -178.087420 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -54.494 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -590.312456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669838 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -191.456 Base-Backbone interact. energy: -0.417 local terms energy: -170.407192 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -56.145 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -553.248355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.248355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422215 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.507 local terms energy: -178.265814 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -53.906 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: 83 Temperature: 1.150000 Total energy: -558.837879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.837879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382371 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -182.393 Base-Backbone interact. energy: -0.789 local terms energy: -155.092325 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -47.658 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: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -485.932838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.932838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.131557 (E_RNA) where: Base-Base interactions energy: -340.542 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.664 local terms energy: -144.925015 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.603 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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -412.488499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.488499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.964721 (E_RNA) where: Base-Base interactions energy: -277.146 where: short stacking energy: -127.957 Base-Backbone interact. energy: -0.480 local terms energy: -135.338527 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -427.701685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.701685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.961180 (E_RNA) where: Base-Base interactions energy: -303.332 where: short stacking energy: -127.802 Base-Backbone interact. energy: -0.152 local terms energy: -124.477758 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -320.054656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.054656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.286791 (E_RNA) where: Base-Base interactions energy: -198.690 where: short stacking energy: -96.128 Base-Backbone interact. energy: -0.177 local terms energy: -121.419645 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -18.250 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -639.252196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.252196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.399945 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -198.376 Base-Backbone interact. energy: -0.607 local terms energy: -193.962111 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -55.370 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -617.541384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.541384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.816437 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -195.640 Base-Backbone interact. energy: -0.419 local terms energy: -167.392399 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -625.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.414463 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -192.400 Base-Backbone interact. energy: -0.621 local terms energy: -189.316393 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -566.061563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.061563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646817 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -179.251 Base-Backbone interact. energy: -0.003 local terms energy: -159.624798 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -50.689 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -564.002719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.002719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191186 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.149 local terms energy: -164.173088 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -54.321 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -571.966910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.139405 (E_RNA) where: Base-Base interactions energy: -406.381 where: short stacking energy: -185.012 Base-Backbone interact. energy: -0.119 local terms energy: -165.639680 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.075 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: 84 Temperature: 1.200000 Total energy: -476.723585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.723585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892357 (E_RNA) where: Base-Base interactions energy: -319.173 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.576 local terms energy: -157.142944 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -41.471 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -442.252036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.252036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.354312 (E_RNA) where: Base-Base interactions energy: -293.832 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.553 local terms energy: -147.969551 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -36.103 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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -431.786723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.786723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.867612 (E_RNA) where: Base-Base interactions energy: -290.828 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.381 local terms energy: -140.658974 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -313.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.950688 (E_RNA) where: Base-Base interactions energy: -205.724 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.232 local terms energy: -107.995318 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -19.981 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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -625.828662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.828662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.202242 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -188.570 Base-Backbone interact. energy: -0.337 local terms energy: -190.056090 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -53.766 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -618.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.518571 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -186.720 Base-Backbone interact. energy: 0.456 local terms energy: -196.375960 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -52.288 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: 85 Temperature: 1.000000 Total energy: -603.866291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.866291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893204 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -180.218 Base-Backbone interact. energy: -0.294 local terms energy: -190.953832 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -52.917 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -566.303892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373108 (E_RNA) where: Base-Base interactions energy: -386.011 where: short stacking energy: -167.068 Base-Backbone interact. energy: -1.768 local terms energy: -178.594066 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -587.418023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539068 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -193.096 Base-Backbone interact. energy: -0.866 local terms energy: -179.624942 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -567.475092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.475092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607148 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.080 local terms energy: -159.672508 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -501.813195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.813195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.060787 (E_RNA) where: Base-Base interactions energy: -355.890 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.030 local terms energy: -146.141084 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -44.650 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -421.866776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.866776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.901700 (E_RNA) where: Base-Base interactions energy: -286.268 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.354 local terms energy: -135.280364 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -27.228 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -393.134063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.134063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.333103 (E_RNA) where: Base-Base interactions energy: -249.312 where: short stacking energy: -107.992 Base-Backbone interact. energy: -1.122 local terms energy: -142.898920 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -28.305 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -326.306725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.306725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.686136 (E_RNA) where: Base-Base interactions energy: -199.127 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.647 local terms energy: -126.912005 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -26.597 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -624.787131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.787131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.981622 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -199.897 Base-Backbone interact. energy: -0.596 local terms energy: -179.520358 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -622.955738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.955738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.030075 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -185.668 Base-Backbone interact. energy: -0.625 local terms energy: -188.248297 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -51.572 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -593.775703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.816213 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -184.077 Base-Backbone interact. energy: -0.308 local terms energy: -167.366598 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -550.490630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.490630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735982 (E_RNA) where: Base-Base interactions energy: -393.261 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.384 local terms energy: -157.091052 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.154 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -564.543141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.543141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.559894 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.044 local terms energy: -170.246431 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -47.852 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -562.625261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.625261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638494 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.008 local terms energy: -171.376038 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -53.172 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -491.393858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.393858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722332 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.293 local terms energy: -157.552505 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -431.117756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.117756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.264848 (E_RNA) where: Base-Base interactions energy: -295.198 where: short stacking energy: -126.808 Base-Backbone interact. energy: -1.293 local terms energy: -134.773360 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -381.432051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.432051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.714901 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.556 local terms energy: -121.844671 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -23.254 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -321.589665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.723963 (E_RNA) where: Base-Base interactions energy: -201.489 where: short stacking energy: -99.586 Base-Backbone interact. energy: 0.075 local terms energy: -120.310669 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -614.081500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.081500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.457495 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -180.673 Base-Backbone interact. energy: -0.176 local terms energy: -190.108652 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.244 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -622.067379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.067379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.119544 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -188.779 Base-Backbone interact. energy: -0.620 local terms energy: -193.277565 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -53.376 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -605.796376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897267 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -191.850 Base-Backbone interact. energy: 2.206 local terms energy: -168.562138 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -52.415 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: 87 Temperature: 1.050000 Total energy: -607.157587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.157587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192636 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -186.304 Base-Backbone interact. energy: -0.865 local terms energy: -175.917087 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -563.159772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506425 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.247 local terms energy: -171.583215 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -548.966562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193963 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.038 local terms energy: -174.837504 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.244 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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -507.702006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.702006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987833 (E_RNA) where: Base-Base interactions energy: -352.987 where: short stacking energy: -169.742 Base-Backbone interact. energy: 0.009 local terms energy: -155.009432 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -430.051276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.051276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.097849 (E_RNA) where: Base-Base interactions energy: -296.158 where: short stacking energy: -130.819 Base-Backbone interact. energy: 1.876 local terms energy: -135.816012 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -32.970 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -335.297210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.297210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.608644 (E_RNA) where: Base-Base interactions energy: -215.488 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.379 local terms energy: -119.741612 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -294.691530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.691530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.237794 (E_RNA) where: Base-Base interactions energy: -189.111 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.794 local terms energy: -105.331970 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -19.682 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -631.778516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.778516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.873291 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -208.069 Base-Backbone interact. energy: -1.267 local terms energy: -186.643099 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -56.063 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: 88 Temperature: 0.950000 Total energy: -618.292403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.292403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.313635 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -187.097 Base-Backbone interact. energy: -1.401 local terms energy: -186.986954 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -609.141695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.141695 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -188.543 Base-Backbone interact. energy: -1.888 local terms energy: -185.173674 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -604.768686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231995 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -193.542 Base-Backbone interact. energy: -0.874 local terms energy: -175.650385 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -54.309 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: 88 Temperature: 1.100000 Total energy: -562.189088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.189088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.227626 (E_RNA) where: Base-Base interactions energy: -378.083 where: short stacking energy: -175.518 Base-Backbone interact. energy: -1.448 local terms energy: -182.696233 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -540.490998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.490998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.015154 (E_RNA) where: Base-Base interactions energy: -365.588 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.386 local terms energy: -175.041124 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -484.979112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.979112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.134228 (E_RNA) where: Base-Base interactions energy: -324.917 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.283 local terms energy: -159.934050 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -46.222 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: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -437.156272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.156272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.433005 (E_RNA) where: Base-Base interactions energy: -300.090 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.608 local terms energy: -136.734545 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -315.646617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.646617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.884225 (E_RNA) where: Base-Base interactions energy: -200.633 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.148 local terms energy: -115.103161 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -19.738 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -337.385941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.385941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.543317 (E_RNA) where: Base-Base interactions energy: -223.408 where: short stacking energy: -109.015 Base-Backbone interact. energy: -0.466 local terms energy: -113.669095 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -24.120 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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -635.541512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.541512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.572550 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -193.259 Base-Backbone interact. energy: -0.573 local terms energy: -193.925661 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -53.530 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: 89 Temperature: 0.950000 Total energy: -619.840561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.840561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.877162 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -191.473 Base-Backbone interact. energy: -0.613 local terms energy: -185.720267 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -616.237589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.237589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255366 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -189.863 Base-Backbone interact. energy: -0.305 local terms energy: -185.576780 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -53.526 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -587.778137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149283 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -193.380 Base-Backbone interact. energy: -0.058 local terms energy: -174.988118 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -587.708897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873156 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -176.787 Base-Backbone interact. energy: -0.910 local terms energy: -174.721869 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -556.052081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.052081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071671 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.238 local terms energy: -158.966390 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -46.126 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: 89 Temperature: 1.200000 Total energy: -488.524631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.524631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.785816 (E_RNA) where: Base-Base interactions energy: -338.498 where: short stacking energy: -141.519 Base-Backbone interact. energy: -1.867 local terms energy: -148.420447 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -40.774 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: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -426.543637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.543637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.107046 (E_RNA) where: Base-Base interactions energy: -296.234 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.255 local terms energy: -130.617898 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -37.433 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -334.099158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.099158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.286764 (E_RNA) where: Base-Base interactions energy: -195.708 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.137 local terms energy: -138.441788 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -25.702 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -309.672086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.672086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.825681 (E_RNA) where: Base-Base interactions energy: -186.470 where: short stacking energy: -85.033 Base-Backbone interact. energy: -2.004 local terms energy: -121.350859 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -16.856 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: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -632.043184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.043184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.087214 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -196.987 Base-Backbone interact. energy: -0.030 local terms energy: -189.013094 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -617.538732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.538732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.850692 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.086 local terms energy: -193.976135 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -55.935 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -596.920761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049368 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -179.891 Base-Backbone interact. energy: -0.572 local terms energy: -177.110246 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -586.846956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.846956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.065106 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -185.837 Base-Backbone interact. energy: 0.421 local terms energy: -180.515974 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -54.476 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -594.018411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.263658 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -174.816 Base-Backbone interact. energy: 0.107 local terms energy: -183.996299 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -54.451 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -542.603266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932605 (E_RNA) where: Base-Base interactions energy: -371.556 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.392 local terms energy: -170.984412 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -53.841 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: 90 Temperature: 1.200000 Total energy: -469.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.138412 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -152.652 Base-Backbone interact. energy: -1.823 local terms energy: -143.168881 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -395.559426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.559426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.757596 (E_RNA) where: Base-Base interactions energy: -265.914 where: short stacking energy: -115.254 Base-Backbone interact. energy: -0.215 local terms energy: -129.628844 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -27.113 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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -345.011640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.152776 (E_RNA) where: Base-Base interactions energy: -224.082 where: short stacking energy: -113.814 Base-Backbone interact. energy: 1.950 local terms energy: -123.020797 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -27.725 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -306.344742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.344742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.995666 (E_RNA) where: Base-Base interactions energy: -182.317 where: short stacking energy: -101.576 Base-Backbone interact. energy: -0.908 local terms energy: -123.770040 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -625.422036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.422036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.577313 (E_RNA) where: Base-Base interactions energy: -450.233 where: short stacking energy: -207.129 Base-Backbone interact. energy: -0.194 local terms energy: -175.149946 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -54.765 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: 91 Temperature: 0.950000 Total energy: -622.768282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.768282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.834793 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -195.774 Base-Backbone interact. energy: -0.396 local terms energy: -182.293665 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -55.151 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: 91 Temperature: 1.000000 Total energy: -599.584084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624371 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -178.724 Base-Backbone interact. energy: -0.366 local terms energy: -175.627423 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -588.467267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728180 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -188.548 Base-Backbone interact. energy: -0.809 local terms energy: -179.970975 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -580.063888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.063888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116919 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.905 local terms energy: -181.863575 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.556 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -516.351132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.351132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719282 (E_RNA) where: Base-Base interactions energy: -359.941 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.016 local terms energy: -156.762019 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -46.354 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -464.117883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.117883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.356776 (E_RNA) where: Base-Base interactions energy: -314.868 where: short stacking energy: -134.392 Base-Backbone interact. energy: -1.097 local terms energy: -148.391430 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -421.885480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.885480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.332211 (E_RNA) where: Base-Base interactions energy: -285.738 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.172 local terms energy: -136.421750 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -25.458 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -353.454720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.454720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.578276 (E_RNA) where: Base-Base interactions energy: -227.945 where: short stacking energy: -113.437 Base-Backbone interact. energy: -0.455 local terms energy: -125.177766 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -25.753 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -351.964167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.964167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.019273 (E_RNA) where: Base-Base interactions energy: -237.589 where: short stacking energy: -104.461 Base-Backbone interact. energy: 1.096 local terms energy: -115.526335 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -620.007099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.007099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.331639 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -190.404 Base-Backbone interact. energy: -0.342 local terms energy: -185.075710 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -627.012620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.012620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.029996 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -201.104 Base-Backbone interact. energy: -0.007 local terms energy: -185.549302 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -55.487 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: 92 Temperature: 1.000000 Total energy: -609.449001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588728 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.102 local terms energy: -175.152125 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -590.816857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.816857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.132054 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -185.732 Base-Backbone interact. energy: -0.761 local terms energy: -179.419076 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -54.966 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -547.204829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.981962 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.181 local terms energy: -153.577532 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.777 (S_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: 92 Temperature: 1.150000 Total energy: -576.662710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015115 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.202 local terms energy: -162.693446 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -48.390 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -457.998463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.998463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.145093 (E_RNA) where: Base-Base interactions energy: -314.273 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.225 local terms energy: -143.647180 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -432.131189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.131189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.146719 (E_RNA) where: Base-Base interactions energy: -286.199 where: short stacking energy: -138.261 Base-Backbone interact. energy: -1.112 local terms energy: -144.834955 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -352.140257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.140257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.317869 (E_RNA) where: Base-Base interactions energy: -234.640 where: short stacking energy: -114.742 Base-Backbone interact. energy: 0.801 local terms energy: -118.478924 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -26.701 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -315.041522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.041522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.155939 (E_RNA) where: Base-Base interactions energy: -184.955 where: short stacking energy: -86.917 Base-Backbone interact. energy: -0.147 local terms energy: -130.053756 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -12.680 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: 93 Temperature: 0.900000 Total energy: -623.197667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.197667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.504929 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -189.789 Base-Backbone interact. energy: -0.139 local terms energy: -190.779072 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -622.721834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.721834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.772531 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -199.624 Base-Backbone interact. energy: -0.009 local terms energy: -179.785369 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -55.886 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -606.846260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.982908 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -183.704 Base-Backbone interact. energy: -0.852 local terms energy: -179.134012 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -50.131 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: 93 Temperature: 1.050000 Total energy: -578.440351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508187 (E_RNA) where: Base-Base interactions energy: -395.481 where: short stacking energy: -181.766 Base-Backbone interact. energy: -0.005 local terms energy: -183.022156 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -56.577 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -555.382593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742582 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.284 local terms energy: -172.751659 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -570.117575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346106 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.055 local terms energy: -169.315539 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -51.835 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: 93 Temperature: 1.200000 Total energy: -478.427196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.427196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427196 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.120 local terms energy: -145.914208 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -439.780087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.780087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.139292 (E_RNA) where: Base-Base interactions energy: -295.570 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.546 local terms energy: -144.023849 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -39.526 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: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -330.203640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.203640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.396984 (E_RNA) where: Base-Base interactions energy: -204.258 where: short stacking energy: -92.212 Base-Backbone interact. energy: -0.240 local terms energy: -125.899050 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -319.119375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.119375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.286568 (E_RNA) where: Base-Base interactions energy: -213.592 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.323 local terms energy: -105.371226 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -15.148 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -629.820685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.820685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.928062 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -200.659 Base-Backbone interact. energy: -0.579 local terms energy: -188.393353 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -55.258 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: 94 Temperature: 0.950000 Total energy: -626.994967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.994967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.058130 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -185.262 Base-Backbone interact. energy: -0.101 local terms energy: -183.400149 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -610.595107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.595107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.595107 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -191.769 Base-Backbone interact. energy: -0.047 local terms energy: -177.094726 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -23.057 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -594.881766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.881766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.975741 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -194.817 Base-Backbone interact. energy: -0.001 local terms energy: -180.925760 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -57.120 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -585.945757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962771 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -177.300 Base-Backbone interact. energy: -0.218 local terms energy: -174.355671 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.418 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -529.314022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.314022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.578555 (E_RNA) where: Base-Base interactions energy: -371.511 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.754 local terms energy: -157.313580 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -47.546 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: 94 Temperature: 1.200000 Total energy: -484.645176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.660994 (E_RNA) where: Base-Base interactions energy: -333.826 where: short stacking energy: -148.045 Base-Backbone interact. energy: -1.028 local terms energy: -149.807447 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -42.868 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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -452.592098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753646 (E_RNA) where: Base-Base interactions energy: -315.408 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.311 local terms energy: -137.034430 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -320.492551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.492551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.834483 (E_RNA) where: Base-Base interactions energy: -200.013 where: short stacking energy: -108.775 Base-Backbone interact. energy: -1.281 local terms energy: -119.541028 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -19.694 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -293.912425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.070860 (E_RNA) where: Base-Base interactions energy: -191.501 where: short stacking energy: -97.581 Base-Backbone interact. energy: -0.640 local terms energy: -101.929811 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -15.469 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -625.521204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.521204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.665266 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -192.972 Base-Backbone interact. energy: -0.673 local terms energy: -189.812853 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -53.330 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: 95 Temperature: 0.950000 Total energy: -622.021374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.021374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.196924 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -195.073 Base-Backbone interact. energy: -1.255 local terms energy: -190.470165 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -52.812 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: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -609.903860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165498 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -191.487 Base-Backbone interact. energy: -1.372 local terms energy: -176.831341 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -593.384908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.384908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447995 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -187.483 Base-Backbone interact. energy: -0.667 local terms energy: -163.452440 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -53.510 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: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -566.625861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065910 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.158 local terms energy: -177.137370 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -52.222 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -526.612430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.612430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.711975 (E_RNA) where: Base-Base interactions energy: -362.685 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.783 local terms energy: -163.243813 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.832 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: 95 Temperature: 1.200000 Total energy: -479.274308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.274308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.510264 (E_RNA) where: Base-Base interactions energy: -324.058 where: short stacking energy: -137.880 Base-Backbone interact. energy: -1.355 local terms energy: -156.097153 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -450.213407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.213407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.282282 (E_RNA) where: Base-Base interactions energy: -305.629 where: short stacking energy: -153.352 Base-Backbone interact. energy: 0.276 local terms energy: -144.928740 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -40.061 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -319.831340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.831340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.199661 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.453 local terms energy: -123.679319 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -18.183 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: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -337.438860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.438860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.627514 (E_RNA) where: Base-Base interactions energy: -224.293 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.160 local terms energy: -113.174342 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -14.719 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: 96 Temperature: 0.900000 Total energy: -631.533763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.533763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.595728 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -196.752 Base-Backbone interact. energy: -0.466 local terms energy: -192.682137 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -626.717386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.717386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.783492 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -186.230 Base-Backbone interact. energy: -0.014 local terms energy: -190.217374 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -52.937 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: 96 Temperature: 1.000000 Total energy: -613.627314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.627314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.726343 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -188.974 Base-Backbone interact. energy: 1.598 local terms energy: -183.292248 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -586.955513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.955513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090021 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -183.552 Base-Backbone interact. energy: 0.355 local terms energy: -178.244546 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -52.645 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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -550.234745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.307543 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -188.145 Base-Backbone interact. energy: -1.371 local terms energy: -170.293011 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -54.453 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -540.076818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.076818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.191857 (E_RNA) where: Base-Base interactions energy: -374.964 where: short stacking energy: -180.775 Base-Backbone interact. energy: -0.282 local terms energy: -164.946398 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -475.789052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.789052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.171906 (E_RNA) where: Base-Base interactions energy: -331.296 where: short stacking energy: -148.502 Base-Backbone interact. energy: 0.387 local terms energy: -145.262959 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -39.698 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -399.777986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.777986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.911383 (E_RNA) where: Base-Base interactions energy: -272.525 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.958 local terms energy: -126.427965 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -328.198318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.198318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.879284 (E_RNA) where: Base-Base interactions energy: -211.340 where: short stacking energy: -104.487 Base-Backbone interact. energy: 0.404 local terms energy: -117.943417 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -24.411 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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -306.039714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.039714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.300754 (E_RNA) where: Base-Base interactions energy: -180.102 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.449 local terms energy: -125.750096 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -18.613 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: 97 Temperature: 0.900000 Total energy: -631.823789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.823789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.879502 (E_RNA) where: Base-Base interactions energy: -443.623 where: short stacking energy: -194.748 Base-Backbone interact. energy: 0.071 local terms energy: -188.328118 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -622.431733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.431733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.437148 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -186.707 Base-Backbone interact. energy: 0.084 local terms energy: -186.324455 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -52.946 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: 97 Temperature: 1.000000 Total energy: -612.061657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.061657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.103642 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -189.269 Base-Backbone interact. energy: -1.092 local terms energy: -190.169999 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -600.504452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526716 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -180.597 Base-Backbone interact. energy: -0.336 local terms energy: -174.778385 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -560.377240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410998 (E_RNA) where: Base-Base interactions energy: -392.631 where: short stacking energy: -176.386 Base-Backbone interact. energy: -0.800 local terms energy: -166.980154 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.150 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -486.298286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.298286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.543108 (E_RNA) where: Base-Base interactions energy: -338.382 where: short stacking energy: -159.176 Base-Backbone interact. energy: -1.142 local terms energy: -147.018745 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -530.311757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.311757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.385427 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -168.185 Base-Backbone interact. energy: -1.686 local terms energy: -161.911172 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -390.087630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.103491 (E_RNA) where: Base-Base interactions energy: -249.848 where: short stacking energy: -103.088 Base-Backbone interact. energy: -0.338 local terms energy: -139.917597 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -318.439018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.439018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.470414 (E_RNA) where: Base-Base interactions energy: -203.169 where: short stacking energy: -105.133 Base-Backbone interact. energy: 4.006 local terms energy: -119.308148 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -21.666 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -311.393402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.393402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.501550 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -104.400 Base-Backbone interact. energy: -0.881 local terms energy: -104.822593 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -633.509824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.509824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.692422 (E_RNA) where: Base-Base interactions energy: -441.208 where: short stacking energy: -193.501 Base-Backbone interact. energy: -0.368 local terms energy: -192.116002 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -626.434706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.565473 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -192.984 Base-Backbone interact. energy: -0.097 local terms energy: -178.210739 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -627.664641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.664641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.756307 (E_RNA) where: Base-Base interactions energy: -446.540 where: short stacking energy: -199.326 Base-Backbone interact. energy: -0.356 local terms energy: -180.859937 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -595.101886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420105 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -195.097 Base-Backbone interact. energy: -0.091 local terms energy: -179.091191 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -56.148 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -582.070336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242094 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -192.150 Base-Backbone interact. energy: -0.224 local terms energy: -187.522042 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -488.042915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.042915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.242288 (E_RNA) where: Base-Base interactions energy: -328.696 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.067 local terms energy: -159.478691 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -538.371519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.371519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851782 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.917 local terms energy: -169.831802 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -54.019 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -352.825037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.825037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.357469 (E_RNA) where: Base-Base interactions energy: -223.722 where: short stacking energy: -130.781 Base-Backbone interact. energy: -1.544 local terms energy: -128.091217 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -26.520 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -323.576782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.576782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.751189 (E_RNA) where: Base-Base interactions energy: -199.826 where: short stacking energy: -104.855 Base-Backbone interact. energy: 1.930 local terms energy: -125.855750 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -317.087544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.087544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.281804 (E_RNA) where: Base-Base interactions energy: -182.158 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.203 local terms energy: -134.921007 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -23.357 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: 99 Temperature: 0.900000 Total energy: -639.833898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.833898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.896901 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -197.959 Base-Backbone interact. energy: -0.097 local terms energy: -189.017833 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -55.759 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: 99 Temperature: 0.950000 Total energy: -625.827273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.827273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.897731 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -200.948 Base-Backbone interact. energy: -1.202 local terms energy: -181.390678 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -52.375 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -614.167816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.167816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.361413 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -192.002 Base-Backbone interact. energy: -0.375 local terms energy: -179.471072 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -599.359150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385305 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -181.168 Base-Backbone interact. energy: -0.191 local terms energy: -181.488290 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -51.684 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -577.185341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.185341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.185341 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -182.566 Base-Backbone interact. energy: 1.699 local terms energy: -182.847305 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -489.823838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.823838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.959195 (E_RNA) where: Base-Base interactions energy: -337.487 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.522 local terms energy: -151.949604 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -39.604 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -508.701588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.701588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.054508 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.294 local terms energy: -159.951412 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.143 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -341.523767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.523767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.621898 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -115.906 Base-Backbone interact. energy: -0.641 local terms energy: -128.557615 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -330.034381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.034381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.412970 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -98.060 Base-Backbone interact. energy: 1.271 local terms energy: -115.622576 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -17.607 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -296.210832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.210832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.461569 (E_RNA) where: Base-Base interactions energy: -187.970 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.826 local terms energy: -108.665455 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -630.935311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.935311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.059324 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -194.397 Base-Backbone interact. energy: -0.491 local terms energy: -198.010380 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -629.221237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.221237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.238671 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -200.936 Base-Backbone interact. energy: -0.525 local terms energy: -182.642848 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -53.507 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -606.334041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.334041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372002 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -182.231 Base-Backbone interact. energy: -0.327 local terms energy: -176.836676 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -52.907 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -601.443382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562082 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -186.614 Base-Backbone interact. energy: -0.009 local terms energy: -177.034588 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -576.997581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045444 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -172.135 Base-Backbone interact. energy: -1.739 local terms energy: -179.312860 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -55.072 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -485.771070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.771070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.923093 (E_RNA) where: Base-Base interactions energy: -339.818 where: short stacking energy: -157.527 Base-Backbone interact. energy: 1.324 local terms energy: -147.429020 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -42.048 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -467.172477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.172477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.269956 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.278 local terms energy: -146.420117 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -36.683 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -335.435783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.435783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.729058 (E_RNA) where: Base-Base interactions energy: -209.069 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.214 local terms energy: -126.446240 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -18.200 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: 100 Temperature: 1.300000 Total energy: -369.014700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.014700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.041784 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -110.047 Base-Backbone interact. energy: 2.885 local terms energy: -121.607899 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -325.697117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.697117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936367 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.757 local terms energy: -118.405325 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -20.204 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -630.259557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.259557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.259557 (E_RNA) where: Base-Base interactions energy: -447.143 where: short stacking energy: -196.873 Base-Backbone interact. energy: -1.184 local terms energy: -181.932467 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -618.545151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.545151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.564585 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -191.958 Base-Backbone interact. energy: -0.309 local terms energy: -184.914353 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -617.746223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.746223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.892373 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -187.734 Base-Backbone interact. energy: -0.255 local terms energy: -183.595575 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -606.384074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.425419 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -190.899 Base-Backbone interact. energy: -0.169 local terms energy: -181.747326 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -53.372 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -580.639559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193300 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -181.927 Base-Backbone interact. energy: -0.851 local terms energy: -172.325240 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -493.925753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.925753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.367268 (E_RNA) where: Base-Base interactions energy: -338.227 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.648 local terms energy: -155.492504 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -470.124821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.124821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.326449 (E_RNA) where: Base-Base interactions energy: -321.732 where: short stacking energy: -155.217 Base-Backbone interact. energy: 0.228 local terms energy: -148.822353 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -40.365 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: 101 Temperature: 1.250000 Total energy: -414.374787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.374787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.937638 (E_RNA) where: Base-Base interactions energy: -283.902 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.061 local terms energy: -130.974444 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -29.523 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -307.037844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.037844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.588688 (E_RNA) where: Base-Base interactions energy: -181.871 where: short stacking energy: -90.835 Base-Backbone interact. energy: 0.454 local terms energy: -126.172318 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -317.113056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.799349 (E_RNA) where: Base-Base interactions energy: -194.641 where: short stacking energy: -79.402 Base-Backbone interact. energy: -0.491 local terms energy: -122.667944 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -638.167266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.167266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.192952 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -195.668 Base-Backbone interact. energy: -0.943 local terms energy: -192.564202 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -55.841 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: 102 Temperature: 0.950000 Total energy: -631.029029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.029029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.029029 (E_RNA) where: Base-Base interactions energy: -447.077 where: short stacking energy: -201.378 Base-Backbone interact. energy: -0.043 local terms energy: -183.908938 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -56.928 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.000000 Total energy: -602.223903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.223903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319772 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -183.397 Base-Backbone interact. energy: -0.398 local terms energy: -178.354010 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.163 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -604.916620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.916620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.086573 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -185.553 Base-Backbone interact. energy: 0.064 local terms energy: -179.646172 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -52.638 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: 102 Temperature: 1.100000 Total energy: -575.592951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690893 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -176.677 Base-Backbone interact. energy: -0.487 local terms energy: -180.956664 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -503.820906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.820906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.948239 (E_RNA) where: Base-Base interactions energy: -343.771 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.071 local terms energy: -160.106356 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -39.362 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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -462.003409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.003409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.414515 (E_RNA) where: Base-Base interactions energy: -312.984 where: short stacking energy: -144.226 Base-Backbone interact. energy: -1.445 local terms energy: -147.985455 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -41.897 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -503.229397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.247161 (E_RNA) where: Base-Base interactions energy: -356.312 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.759 local terms energy: -146.176080 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -42.288 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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -315.383763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.725883 (E_RNA) where: Base-Base interactions energy: -183.383 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.368 local terms energy: -131.974756 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -21.738 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -344.942898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.942898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.579848 (E_RNA) where: Base-Base interactions energy: -225.710 where: short stacking energy: -104.167 Base-Backbone interact. energy: 1.703 local terms energy: -121.572953 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -22.735 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: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -628.747110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.747110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.767921 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -196.986 Base-Backbone interact. energy: -0.577 local terms energy: -179.274137 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -54.930 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: 103 Temperature: 0.950000 Total energy: -621.825687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.825687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.966298 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -189.100 Base-Backbone interact. energy: 0.158 local terms energy: -185.164319 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -24.904 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -610.295040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.295040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.363994 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -191.437 Base-Backbone interact. energy: -0.112 local terms energy: -172.742612 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -55.513 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -585.299352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447923 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -180.297 Base-Backbone interact. energy: -1.094 local terms energy: -181.790185 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -56.656 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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -588.452481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575778 (E_RNA) where: Base-Base interactions energy: -410.635 where: short stacking energy: -183.718 Base-Backbone interact. energy: -1.130 local terms energy: -176.811057 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -53.982 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -499.288283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.524654 (E_RNA) where: Base-Base interactions energy: -348.148 where: short stacking energy: -146.722 Base-Backbone interact. energy: 0.465 local terms energy: -151.841543 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.580 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: 103 Temperature: 1.200000 Total energy: -488.041810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.041810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.116337 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.945 local terms energy: -141.696741 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -42.656 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: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -482.502642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.502642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.697569 (E_RNA) where: Base-Base interactions energy: -353.773 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.352 local terms energy: -128.572577 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.238 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -347.141310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.141310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.297005 (E_RNA) where: Base-Base interactions energy: -225.773 where: short stacking energy: -107.434 Base-Backbone interact. energy: 2.372 local terms energy: -123.895928 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -330.924380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.924380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.058310 (E_RNA) where: Base-Base interactions energy: -216.506 where: short stacking energy: -88.355 Base-Backbone interact. energy: -0.383 local terms energy: -114.169486 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: -19.157 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -623.864714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.864714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.046513 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -190.983 Base-Backbone interact. energy: 1.722 local terms energy: -182.797778 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -618.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.839126 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -193.909 Base-Backbone interact. energy: -0.005 local terms energy: -189.703405 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -54.032 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -585.733373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.733373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.898435 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -187.716 Base-Backbone interact. energy: -0.428 local terms energy: -174.352596 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -57.285 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: 104 Temperature: 1.050000 Total energy: -603.056842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.056842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500375 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -196.467 Base-Backbone interact. energy: -1.242 local terms energy: -187.805190 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -57.225 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: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -591.294491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.294491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.345349 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -178.682 Base-Backbone interact. energy: -0.110 local terms energy: -177.801816 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -494.960019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.058461 (E_RNA) where: Base-Base interactions energy: -331.416 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.938 local terms energy: -162.704337 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -520.359415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.359415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.644246 (E_RNA) where: Base-Base interactions energy: -359.273 where: short stacking energy: -166.426 Base-Backbone interact. energy: 2.815 local terms energy: -164.185971 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -47.648 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -476.856054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945160 (E_RNA) where: Base-Base interactions energy: -331.283 where: short stacking energy: -147.493 Base-Backbone interact. energy: -0.471 local terms energy: -145.191534 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -327.277822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.277822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.416124 (E_RNA) where: Base-Base interactions energy: -203.020 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.509 local terms energy: -123.887078 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -21.253 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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -322.075679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.075679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382502 (E_RNA) where: Base-Base interactions energy: -207.345 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.742 local terms energy: -114.296253 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -629.165919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.165919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.165919 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -198.064 Base-Backbone interact. energy: -0.806 local terms energy: -195.641125 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 0.950000 Total energy: -600.175685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.206911 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -204.655 Base-Backbone interact. energy: -0.295 local terms energy: -170.023195 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -57.079 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -622.540593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.540593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.583373 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -190.597 Base-Backbone interact. energy: -0.025 local terms energy: -189.084886 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -53.669 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -598.902459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.928444 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -181.220 Base-Backbone interact. energy: 3.199 local terms energy: -178.241017 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -583.214699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.225879 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -182.480 Base-Backbone interact. energy: -0.225 local terms energy: -174.109732 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -54.996 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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -489.645433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.645433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.931805 (E_RNA) where: Base-Base interactions energy: -340.232 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.143 local terms energy: -149.556723 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -480.838012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.838012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.269875 (E_RNA) where: Base-Base interactions energy: -330.357 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.782 local terms energy: -150.131409 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -41.553 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: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -477.634129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.634129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713812 (E_RNA) where: Base-Base interactions energy: -317.969 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.819 local terms energy: -158.925913 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -38.745 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -330.411559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.411559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.943754 (E_RNA) where: Base-Base interactions energy: -198.873 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.931 local terms energy: -131.139702 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -25.037 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -337.779983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.779983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955045 (E_RNA) where: Base-Base interactions energy: -219.201 where: short stacking energy: -92.993 Base-Backbone interact. energy: -1.189 local terms energy: -117.565658 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -15.749 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -628.445225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.445225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.498614 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -198.453 Base-Backbone interact. energy: -0.631 local terms energy: -183.646128 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -55.479 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -596.796887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825620 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -193.868 Base-Backbone interact. energy: -1.867 local terms energy: -185.737601 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -614.154798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.154798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.216179 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -196.202 Base-Backbone interact. energy: -0.354 local terms energy: -189.811851 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -54.183 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -599.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322399 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -187.362 Base-Backbone interact. energy: -0.170 local terms energy: -176.779709 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -585.033417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.033417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081306 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -184.408 Base-Backbone interact. energy: -0.270 local terms energy: -174.095611 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.707 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: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -496.683203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.683203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.709288 (E_RNA) where: Base-Base interactions energy: -329.858 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.073 local terms energy: -166.778635 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -46.562 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: 106 Temperature: 1.200000 Total energy: -465.098549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.098549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.236021 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.632 local terms energy: -135.725708 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -500.610566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.891736 (E_RNA) where: Base-Base interactions energy: -356.448 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.578 local terms energy: -143.865937 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -42.417 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -345.910188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.910188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.000870 (E_RNA) where: Base-Base interactions energy: -213.626 where: short stacking energy: -105.027 Base-Backbone interact. energy: 0.619 local terms energy: -132.993674 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -19.110 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: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -312.128408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.128408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.284139 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -102.791 Base-Backbone interact. energy: 0.128 local terms energy: -112.756735 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -19.407 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: 107 Temperature: 0.900000 Total energy: -622.904501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.904501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.969832 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -190.765 Base-Backbone interact. energy: -0.520 local terms energy: -186.946362 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -630.110655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.110655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.134865 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -204.422 Base-Backbone interact. energy: -0.577 local terms energy: -190.779546 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -592.482364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482364 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -178.408 Base-Backbone interact. energy: -0.005 local terms energy: -187.281479 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -602.319701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.319701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331076 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -196.954 Base-Backbone interact. energy: 0.825 local terms energy: -175.504267 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -54.418 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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -587.637445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758846 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -188.523 Base-Backbone interact. energy: -0.002 local terms energy: -165.990749 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -47.853 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -478.980010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.980010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.980010 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.652 local terms energy: -145.439058 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -492.756645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.756645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.756645 (E_RNA) where: Base-Base interactions energy: -341.004 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.445 local terms energy: -151.308028 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.565 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -479.642999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.642999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.683839 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.254 local terms energy: -147.857530 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -330.434397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.434397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.463137 (E_RNA) where: Base-Base interactions energy: -196.087 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.304 local terms energy: -134.072281 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -23.463 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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -313.016279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.016279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.517695 (E_RNA) where: Base-Base interactions energy: -200.748 where: short stacking energy: -100.127 Base-Backbone interact. energy: -0.112 local terms energy: -112.657921 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -19.183 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -624.830176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.830176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.830807 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -199.234 Base-Backbone interact. energy: -1.890 local terms energy: -186.944319 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -621.702812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.702812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.880065 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -200.789 Base-Backbone interact. energy: -0.295 local terms energy: -181.092062 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -600.362120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.362120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377774 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -183.905 Base-Backbone interact. energy: -0.406 local terms energy: -186.688561 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -573.822720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.822720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858218 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -187.627 Base-Backbone interact. energy: -0.006 local terms energy: -164.686793 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -589.270042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.270042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464045 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -180.966 Base-Backbone interact. energy: -0.484 local terms energy: -169.572390 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.315 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -510.452498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.452498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541665 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -161.750 Base-Backbone interact. energy: -1.206 local terms energy: -156.777424 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -507.942297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.942297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.249802 (E_RNA) where: Base-Base interactions energy: -338.323 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.431 local terms energy: -169.495555 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -44.349 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -460.738561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.738561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.837809 (E_RNA) where: Base-Base interactions energy: -318.375 where: short stacking energy: -130.210 Base-Backbone interact. energy: -0.415 local terms energy: -142.047572 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -34.232 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -336.606811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.606811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686253 (E_RNA) where: Base-Base interactions energy: -221.572 where: short stacking energy: -116.664 Base-Backbone interact. energy: -0.393 local terms energy: -114.720411 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -23.509 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -306.590419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.590419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.809210 (E_RNA) where: Base-Base interactions energy: -196.038 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.421 local terms energy: -110.350233 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -19.822 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -630.944472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.944472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.994824 (E_RNA) where: Base-Base interactions energy: -447.963 where: short stacking energy: -205.203 Base-Backbone interact. energy: -0.043 local terms energy: -182.988947 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -54.897 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -624.447709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.447709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.574271 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -195.535 Base-Backbone interact. energy: -0.106 local terms energy: -182.134044 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -609.126278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.126278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.126278 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -188.814 Base-Backbone interact. energy: -0.354 local terms energy: -191.244290 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: -0.000 (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: 109 Temperature: 1.050000 Total energy: -594.891519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.891519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.145252 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -181.054 Base-Backbone interact. energy: -0.813 local terms energy: -178.365150 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -568.731550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799795 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -178.232 Base-Backbone interact. energy: 0.252 local terms energy: -161.532786 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -57.111 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: 109 Temperature: 1.150000 Total energy: -514.093957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.093957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.207690 (E_RNA) where: Base-Base interactions energy: -352.611 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.323 local terms energy: -161.273750 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -41.655 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: 109 Temperature: 1.200000 Total energy: -481.424780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.424780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.485120 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.138 local terms energy: -160.826775 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -470.126255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280448 (E_RNA) where: Base-Base interactions energy: -328.641 where: short stacking energy: -137.808 Base-Backbone interact. energy: -1.192 local terms energy: -140.447587 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -335.882119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.882119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.058479 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -106.963 Base-Backbone interact. energy: -0.120 local terms energy: -134.800658 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -316.052558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.052558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.104364 (E_RNA) where: Base-Base interactions energy: -204.257 where: short stacking energy: -101.613 Base-Backbone interact. energy: -0.360 local terms energy: -111.487051 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -15.570 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -634.923257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.923257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.964676 (E_RNA) where: Base-Base interactions energy: -454.118 where: short stacking energy: -199.283 Base-Backbone interact. energy: -0.532 local terms energy: -180.315170 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -52.130 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -612.866003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.866003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.922935 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -195.658 Base-Backbone interact. energy: -0.015 local terms energy: -178.970050 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -52.899 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -601.146152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369250 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -185.072 Base-Backbone interact. energy: -0.708 local terms energy: -173.876502 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -596.179042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340076 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -178.335 Base-Backbone interact. energy: 0.876 local terms energy: -182.749595 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -50.867 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -565.009636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193591 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -180.507 Base-Backbone interact. energy: -1.019 local terms energy: -172.494338 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -513.003143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.003143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398365 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.773 local terms energy: -156.726514 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -492.310392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.310392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508268 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -155.650 Base-Backbone interact. energy: -2.813 local terms energy: -149.271749 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.193 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -441.527018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.527018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.733533 (E_RNA) where: Base-Base interactions energy: -299.636 where: short stacking energy: -130.262 Base-Backbone interact. energy: 1.162 local terms energy: -143.259724 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -31.428 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -338.891856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.891856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.117209 (E_RNA) where: Base-Base interactions energy: -205.577 where: short stacking energy: -117.170 Base-Backbone interact. energy: -0.107 local terms energy: -133.432504 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -34.644 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -304.819345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.819345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.012114 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -100.244 Base-Backbone interact. energy: 2.782 local terms energy: -121.739769 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -17.658 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -629.058458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.058458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.093465 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -195.476 Base-Backbone interact. energy: -0.974 local terms energy: -178.833020 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -53.800 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: 111 Temperature: 0.950000 Total energy: -626.798133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.798133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.811593 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -192.882 Base-Backbone interact. energy: -0.324 local terms energy: -190.642009 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -57.636 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -605.549270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708962 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -183.649 Base-Backbone interact. energy: -0.339 local terms energy: -178.683864 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -598.793395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925481 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -180.914 Base-Backbone interact. energy: -0.976 local terms energy: -177.227526 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -568.020714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.278505 (E_RNA) where: Base-Base interactions energy: -387.402 where: short stacking energy: -177.043 Base-Backbone interact. energy: -0.683 local terms energy: -180.194326 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -55.032 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -503.958092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.958092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.012255 (E_RNA) where: Base-Base interactions energy: -350.784 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.906 local terms energy: -152.322708 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -515.903996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.903996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972984 (E_RNA) where: Base-Base interactions energy: -363.766 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.014 local terms energy: -152.192219 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.946 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: 111 Temperature: 1.250000 Total energy: -438.049745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.049745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.216134 (E_RNA) where: Base-Base interactions energy: -294.821 where: short stacking energy: -130.334 Base-Backbone interact. energy: -1.025 local terms energy: -142.370903 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -32.924 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -320.668001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.668001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.091022 (E_RNA) where: Base-Base interactions energy: -200.042 where: short stacking energy: -111.542 Base-Backbone interact. energy: 0.628 local terms energy: -121.677625 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -27.734 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -298.614048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.614048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.715313 (E_RNA) where: Base-Base interactions energy: -173.012 where: short stacking energy: -83.584 Base-Backbone interact. energy: 1.450 local terms energy: -127.152805 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -14.416 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -633.326568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.326568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.542749 (E_RNA) where: Base-Base interactions energy: -448.445 where: short stacking energy: -200.609 Base-Backbone interact. energy: -0.628 local terms energy: -184.469709 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -624.622898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.622898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.789614 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -199.783 Base-Backbone interact. energy: -0.074 local terms energy: -186.832149 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -620.348813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.411491 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -187.206 Base-Backbone interact. energy: -1.043 local terms energy: -187.920808 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -53.271 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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -586.380574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.575296 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -182.518 Base-Backbone interact. energy: -0.180 local terms energy: -182.436029 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -52.169 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -565.918145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354013 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.298 local terms energy: -185.286434 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -56.979 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -526.201093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.201093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.346094 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.187 local terms energy: -162.496261 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -44.369 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -523.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.495119 (E_RNA) where: Base-Base interactions energy: -358.486 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.777 local terms energy: -164.231819 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -46.478 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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -424.574532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.574532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.777972 (E_RNA) where: Base-Base interactions energy: -298.070 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.558 local terms energy: -126.150298 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -42.769 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -317.161132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.161132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.196410 (E_RNA) where: Base-Base interactions energy: -196.514 where: short stacking energy: -104.289 Base-Backbone interact. energy: -1.506 local terms energy: -119.176692 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -22.388 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -328.696829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.696829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.133584 (E_RNA) where: Base-Base interactions energy: -208.826 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.260 local terms energy: -120.047478 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -637.528426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.528426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.667264 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -194.407 Base-Backbone interact. energy: -1.545 local terms energy: -190.881922 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -53.847 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: 113 Temperature: 0.950000 Total energy: -619.747541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.747541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.833564 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -199.172 Base-Backbone interact. energy: -1.372 local terms energy: -191.071719 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -55.741 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -603.062546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353567 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -185.260 Base-Backbone interact. energy: -0.410 local terms energy: -182.596122 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -603.816597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892770 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.243 local terms energy: -191.157656 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -55.643 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: 113 Temperature: 1.100000 Total energy: -573.262703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577761 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.323 local terms energy: -174.310795 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -52.860 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -517.381635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.381635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.260130 (E_RNA) where: Base-Base interactions energy: -353.989 where: short stacking energy: -153.580 Base-Backbone interact. energy: -1.627 local terms energy: -162.644016 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -496.587198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.645256 (E_RNA) where: Base-Base interactions energy: -332.451 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.086 local terms energy: -164.107781 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -443.562376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.562376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.768589 (E_RNA) where: Base-Base interactions energy: -297.363 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.862 local terms energy: -145.543774 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -332.617298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.617298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.090781 (E_RNA) where: Base-Base interactions energy: -223.872 where: short stacking energy: -112.083 Base-Backbone interact. energy: 2.709 local terms energy: -111.927665 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -294.403722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.403722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.554279 (E_RNA) where: Base-Base interactions energy: -189.513 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.638 local terms energy: -104.403715 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -12.652 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -630.189226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.189226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.302784 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -192.491 Base-Backbone interact. energy: -0.637 local terms energy: -185.734285 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -625.797920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.797920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.046610 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -196.973 Base-Backbone interact. energy: -0.008 local terms energy: -183.248737 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -625.703396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.703396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.703396 (E_RNA) where: Base-Base interactions energy: -446.157 where: short stacking energy: -194.277 Base-Backbone interact. energy: -0.225 local terms energy: -179.320655 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.050000 Total energy: -588.313083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.354296 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -189.426 Base-Backbone interact. energy: -0.930 local terms energy: -182.259171 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -54.498 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -571.079288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.320876 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.293 local terms energy: -180.572112 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -552.285918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.285918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.410371 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.214 local terms energy: -162.600910 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -45.687 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -488.734028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.734028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.793865 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -155.278 Base-Backbone interact. energy: 1.849 local terms energy: -154.368356 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -404.831332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.831332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.018428 (E_RNA) where: Base-Base interactions energy: -278.597 where: short stacking energy: -128.544 Base-Backbone interact. energy: -0.051 local terms energy: -126.370253 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -322.097984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.097984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.242275 (E_RNA) where: Base-Base interactions energy: -214.630 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.538 local terms energy: -107.075084 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -319.367540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.367540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.568835 (E_RNA) where: Base-Base interactions energy: -196.555 where: short stacking energy: -109.408 Base-Backbone interact. energy: -0.231 local terms energy: -122.782907 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -27.836 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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -622.769631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.769631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.822141 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -188.230 Base-Backbone interact. energy: -0.657 local terms energy: -187.932860 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -626.477900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.477900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.516664 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -201.472 Base-Backbone interact. energy: -0.340 local terms energy: -184.071764 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -57.505 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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -609.154124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.331558 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -194.909 Base-Backbone interact. energy: -0.007 local terms energy: -174.133207 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -598.871693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889318 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -183.390 Base-Backbone interact. energy: -0.923 local terms energy: -177.634895 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.453 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -572.810975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882898 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -179.243 Base-Backbone interact. energy: -0.156 local terms energy: -177.827513 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -536.706899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.706899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.784307 (E_RNA) where: Base-Base interactions energy: -376.136 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.534 local terms energy: -160.113708 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -38.082 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -485.720586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.720586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.033971 (E_RNA) where: Base-Base interactions energy: -334.828 where: short stacking energy: -159.246 Base-Backbone interact. energy: -1.538 local terms energy: -149.667781 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -434.513506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.513506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.566337 (E_RNA) where: Base-Base interactions energy: -304.096 where: short stacking energy: -122.871 Base-Backbone interact. energy: -1.338 local terms energy: -129.132091 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -314.379716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.379716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.518755 (E_RNA) where: Base-Base interactions energy: -203.153 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.532 local terms energy: -110.833161 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -348.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.354938 (E_RNA) where: Base-Base interactions energy: -219.507 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.899 local terms energy: -127.948634 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -33.342 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: 116 Temperature: 0.900000 Total energy: -637.614090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.614090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.773335 (E_RNA) where: Base-Base interactions energy: -454.944 where: short stacking energy: -191.614 Base-Backbone interact. energy: -0.371 local terms energy: -182.458967 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -628.688181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.688181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.743380 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -185.350 Base-Backbone interact. energy: -0.255 local terms energy: -195.155611 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -607.709683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.823151 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.095 local terms energy: -168.430978 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -589.995768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726051 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -191.408 Base-Backbone interact. energy: -0.267 local terms energy: -171.912353 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.155 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -556.513131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.688452 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.265 local terms energy: -169.812136 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -45.530 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -559.647960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.651479 (E_RNA) where: Base-Base interactions energy: -377.961 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.241 local terms energy: -181.449545 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.776 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -454.297810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.297810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.576270 (E_RNA) where: Base-Base interactions energy: -304.152 where: short stacking energy: -139.965 Base-Backbone interact. energy: -1.221 local terms energy: -149.204016 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -37.829 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: 116 Temperature: 1.250000 Total energy: -442.212795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.212795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.507116 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.920 local terms energy: -122.787697 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -31.279 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -312.107121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.107121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.281485 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -92.961 Base-Backbone interact. energy: 0.234 local terms energy: -104.661599 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: 3.902 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -302.513108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.513108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.707733 (E_RNA) where: Base-Base interactions energy: -179.295 where: short stacking energy: -94.381 Base-Backbone interact. energy: -0.388 local terms energy: -123.024797 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -18.552 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -631.909004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.909004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.064994 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -185.712 Base-Backbone interact. energy: -0.526 local terms energy: -186.238222 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -628.305754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.305754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.368568 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -197.075 Base-Backbone interact. energy: -0.052 local terms energy: -190.079369 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -616.552297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.552297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.769481 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -199.697 Base-Backbone interact. energy: -0.004 local terms energy: -171.529811 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.261336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.261336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357704 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -192.723 Base-Backbone interact. energy: -0.007 local terms energy: -181.723505 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -57.158 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: 117 Temperature: 1.100000 Total energy: -559.437695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.437695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438213 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -185.417 Base-Backbone interact. energy: -0.102 local terms energy: -169.634875 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.667 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -574.594809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867850 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -182.188 Base-Backbone interact. energy: -0.445 local terms energy: -175.459846 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -57.109 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: 117 Temperature: 1.200000 Total energy: -446.311452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.311452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.466715 (E_RNA) where: Base-Base interactions energy: -298.067 where: short stacking energy: -131.872 Base-Backbone interact. energy: -1.336 local terms energy: -147.063542 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -35.655 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: 117 Temperature: 1.250000 Total energy: -445.223273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.223273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.628260 (E_RNA) where: Base-Base interactions energy: -312.235 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.278 local terms energy: -133.115730 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -34.957 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -336.820649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.820649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.997827 (E_RNA) where: Base-Base interactions energy: -218.442 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.306 local terms energy: -118.250122 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -334.082536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.082536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.434601 (E_RNA) where: Base-Base interactions energy: -218.273 where: short stacking energy: -110.374 Base-Backbone interact. energy: 2.235 local terms energy: -118.396567 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -23.605 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -632.168439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.168439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.567194 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -206.773 Base-Backbone interact. energy: -0.807 local terms energy: -187.796596 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -620.749191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.749191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916171 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -201.537 Base-Backbone interact. energy: -0.151 local terms energy: -180.334617 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.469241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.469241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670460 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -182.819 Base-Backbone interact. energy: 2.030 local terms energy: -172.702091 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -597.935675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.046245 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -184.797 Base-Backbone interact. energy: -1.543 local terms energy: -182.788753 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -53.730 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: 118 Temperature: 1.100000 Total energy: -567.097803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.231475 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -168.929 Base-Backbone interact. energy: -1.059 local terms energy: -173.735074 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -52.236 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -549.614203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648264 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.471 local terms energy: -167.771278 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.881 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -483.069421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.069421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.075103 (E_RNA) where: Base-Base interactions energy: -335.375 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.266 local terms energy: -147.433895 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -37.305 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: 118 Temperature: 1.250000 Total energy: -451.184504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.184504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.335866 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.786 local terms energy: -139.829053 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -362.096645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.096645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.399527 (E_RNA) where: Base-Base interactions energy: -234.372 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.793 local terms energy: -127.234985 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -337.400654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.400654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.550673 (E_RNA) where: Base-Base interactions energy: -217.972 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.228 local terms energy: -119.350395 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -638.055276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.055276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.173883 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -190.028 Base-Backbone interact. energy: -0.245 local terms energy: -193.729545 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -615.929413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.929413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.009543 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -187.933 Base-Backbone interact. energy: -0.391 local terms energy: -195.159717 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -52.249 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: 119 Temperature: 1.000000 Total energy: -611.302714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.360421 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -185.917 Base-Backbone interact. energy: -0.598 local terms energy: -180.246201 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -598.124277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297251 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -183.174 Base-Backbone interact. energy: -0.298 local terms energy: -177.038756 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.528 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -586.818618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889298 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.830 local terms energy: -179.438337 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -547.712072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.712072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.865357 (E_RNA) where: Base-Base interactions energy: -385.201 where: short stacking energy: -172.136 Base-Backbone interact. energy: 0.128 local terms energy: -162.792803 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -487.783949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.783949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.957712 (E_RNA) where: Base-Base interactions energy: -334.905 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.069 local terms energy: -152.983363 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -38.658 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: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -456.921536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.921536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.261169 (E_RNA) where: Base-Base interactions energy: -320.990 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.059 local terms energy: -136.212705 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -36.088 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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -376.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.098300 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.407 local terms energy: -136.820951 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -24.116 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -321.724114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.724114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.981207 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -100.734 Base-Backbone interact. energy: 1.860 local terms energy: -116.246977 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -21.797 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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -635.744535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.744535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.781823 (E_RNA) where: Base-Base interactions energy: -447.398 where: short stacking energy: -202.900 Base-Backbone interact. energy: 0.993 local terms energy: -189.376590 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -53.434 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: 120 Temperature: 0.950000 Total energy: -619.797534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.797534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.910269 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -193.044 Base-Backbone interact. energy: -1.133 local terms energy: -184.261275 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -618.059889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.059889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.104118 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -185.878 Base-Backbone interact. energy: 0.991 local terms energy: -185.784827 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -600.292010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490170 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -189.060 Base-Backbone interact. energy: -0.642 local terms energy: -176.807441 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -53.094 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: 120 Temperature: 1.100000 Total energy: -562.339820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383247 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.966 local terms energy: -172.417138 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.709 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: 120 Temperature: 1.150000 Total energy: -560.237178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.237178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391771 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.219 local terms energy: -172.351939 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -473.862479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.862479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.984964 (E_RNA) where: Base-Base interactions energy: -322.720 where: short stacking energy: -132.439 Base-Backbone interact. energy: -0.558 local terms energy: -150.707856 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -494.666046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714881 (E_RNA) where: Base-Base interactions energy: -339.754 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.231 local terms energy: -154.730218 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -319.687916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.687916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.829034 (E_RNA) where: Base-Base interactions energy: -209.185 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.291 local terms energy: -111.353511 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 1.141 (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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -298.914194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.914194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.372932 (E_RNA) where: Base-Base interactions energy: -177.274 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.488 local terms energy: -121.610032 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.340 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: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -631.112069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.112069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.179563 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -188.314 Base-Backbone interact. energy: -0.142 local terms energy: -190.864259 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -57.146 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -623.293741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.293741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.316719 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -191.432 Base-Backbone interact. energy: -0.394 local terms energy: -185.386614 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -625.937901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.937901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.957295 (E_RNA) where: Base-Base interactions energy: -453.969 where: short stacking energy: -194.065 Base-Backbone interact. energy: -0.326 local terms energy: -171.662176 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -595.924093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248994 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -186.320 Base-Backbone interact. energy: -0.022 local terms energy: -170.093776 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -588.132996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132996 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -184.283 Base-Backbone interact. energy: -0.430 local terms energy: -169.179251 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -559.568132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636268 (E_RNA) where: Base-Base interactions energy: -389.017 where: short stacking energy: -185.902 Base-Backbone interact. energy: -0.766 local terms energy: -169.853811 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -52.530 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -470.695106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.695106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.865027 (E_RNA) where: Base-Base interactions energy: -323.911 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.354 local terms energy: -146.599752 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -41.166 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -405.516603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.516603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.568326 (E_RNA) where: Base-Base interactions energy: -255.698 where: short stacking energy: -117.522 Base-Backbone interact. energy: -1.280 local terms energy: -148.590352 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -31.601 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: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -334.077840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.077840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.102935 (E_RNA) where: Base-Base interactions energy: -217.245 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.784 local terms energy: -116.073766 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -26.084 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -338.263320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.263320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.700561 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.542 local terms energy: -116.132594 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -634.841095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.841095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.093057 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -199.109 Base-Backbone interact. energy: 0.666 local terms energy: -192.859552 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -629.317376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.317376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.393690 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -191.591 Base-Backbone interact. energy: -0.356 local terms energy: -187.408344 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -54.529 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: 122 Temperature: 1.000000 Total energy: -609.020277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174871 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.926 local terms energy: -178.886131 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -50.781 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: 122 Temperature: 1.050000 Total energy: -598.934136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.934136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948238 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -194.968 Base-Backbone interact. energy: -1.276 local terms energy: -172.031568 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -593.278294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487966 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.175 local terms energy: -171.215930 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.720 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: 122 Temperature: 1.150000 Total energy: -556.853374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.015247 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.885 local terms energy: -180.726750 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -437.297638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.297638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.602723 (E_RNA) where: Base-Base interactions energy: -297.296 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.543 local terms energy: -139.763665 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -32.070 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -444.211713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385879 (E_RNA) where: Base-Base interactions energy: -311.774 where: short stacking energy: -136.720 Base-Backbone interact. energy: -1.378 local terms energy: -131.234032 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -32.715 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -337.304549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.304549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.457044 (E_RNA) where: Base-Base interactions energy: -202.772 where: short stacking energy: -99.111 Base-Backbone interact. energy: -0.711 local terms energy: -133.974405 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -31.305 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -345.912185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.042562 (E_RNA) where: Base-Base interactions energy: -227.973 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.548 local terms energy: -118.521358 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -631.821388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.821388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.931926 (E_RNA) where: Base-Base interactions energy: -445.867 where: short stacking energy: -201.194 Base-Backbone interact. energy: -0.039 local terms energy: -186.026078 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -613.472944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.472944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.493034 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -206.606 Base-Backbone interact. energy: -0.955 local terms energy: -170.158149 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -56.861 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -599.639004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.639004 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -180.407 Base-Backbone interact. energy: -0.048 local terms energy: -182.183791 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.709 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -614.264519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.264519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.319182 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -189.302 Base-Backbone interact. energy: -1.558 local terms energy: -185.751555 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -52.233 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: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -595.642431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737818 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -180.656 Base-Backbone interact. energy: -1.145 local terms energy: -182.211421 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -52.768 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: 123 Temperature: 1.150000 Total energy: -559.387934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480402 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -170.671 Base-Backbone interact. energy: -2.113 local terms energy: -162.942376 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -48.587 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -438.554922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.554922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.659040 (E_RNA) where: Base-Base interactions energy: -293.319 where: short stacking energy: -126.661 Base-Backbone interact. energy: -1.797 local terms energy: -143.542382 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -444.788895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.788895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.988364 (E_RNA) where: Base-Base interactions energy: -290.009 where: short stacking energy: -129.906 Base-Backbone interact. energy: -0.950 local terms energy: -154.028844 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -34.097 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -319.044209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.044209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.092635 (E_RNA) where: Base-Base interactions energy: -191.563 where: short stacking energy: -97.569 Base-Backbone interact. energy: 0.241 local terms energy: -127.770448 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -17.461 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -348.961433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.961433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.097013 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.619 local terms energy: -106.304711 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -626.195438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.195438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.213487 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -197.626 Base-Backbone interact. energy: -0.087 local terms energy: -181.628475 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -53.303 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: 124 Temperature: 0.950000 Total energy: -620.715411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.715411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.762934 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -194.768 Base-Backbone interact. energy: -0.573 local terms energy: -190.819328 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -57.627 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -619.878860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.878860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.316097 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -185.827 Base-Backbone interact. energy: -0.170 local terms energy: -186.806308 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -589.297200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780924 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.953 local terms energy: -170.246244 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -596.676346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.676346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.787613 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.660 local terms energy: -180.127655 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -50.832 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -557.826909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025086 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.005 local terms energy: -158.925636 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.018 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: 124 Temperature: 1.200000 Total energy: -450.559352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.722689 (E_RNA) where: Base-Base interactions energy: -306.450 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.276 local terms energy: -143.997248 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -34.077 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -430.071185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.071185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.510206 (E_RNA) where: Base-Base interactions energy: -294.272 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.770 local terms energy: -135.467938 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -363.595335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.595335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.658695 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -110.583 Base-Backbone interact. energy: 0.210 local terms energy: -122.316324 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -22.712 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -322.841780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.841780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.281642 (E_RNA) where: Base-Base interactions energy: -201.198 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.678 local terms energy: -121.405289 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -16.380 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: 125 Temperature: 0.900000 Total energy: -633.825240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.825240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.946966 (E_RNA) where: Base-Base interactions energy: -448.401 where: short stacking energy: -202.750 Base-Backbone interact. energy: 0.185 local terms energy: -185.731036 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -57.599 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.850015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.850015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.873944 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -177.569 Base-Backbone interact. energy: -1.213 local terms energy: -183.879055 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -50.798 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -612.109772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.115981 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -193.083 Base-Backbone interact. energy: -0.013 local terms energy: -184.653783 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -54.392 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -590.887279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.071351 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -182.812 Base-Backbone interact. energy: -0.046 local terms energy: -171.429636 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -590.263858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294497 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -193.068 Base-Backbone interact. energy: -0.199 local terms energy: -169.515469 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.289 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: 125 Temperature: 1.150000 Total energy: -555.060545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.060545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200027 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.071 local terms energy: -168.718878 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -53.980 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -477.900803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.900803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.257320 (E_RNA) where: Base-Base interactions energy: -336.828 where: short stacking energy: -142.305 Base-Backbone interact. energy: -1.323 local terms energy: -140.105901 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -407.265537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.265537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.475067 (E_RNA) where: Base-Base interactions energy: -273.034 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.175 local terms energy: -134.265991 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -419.265523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.265523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.807575 (E_RNA) where: Base-Base interactions energy: -286.958 where: short stacking energy: -136.811 Base-Backbone interact. energy: -0.751 local terms energy: -132.098368 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -32.384 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -302.895705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.895705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.003787 (E_RNA) where: Base-Base interactions energy: -184.070 where: short stacking energy: -93.618 Base-Backbone interact. energy: 0.632 local terms energy: -119.565841 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -635.798459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.798459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.968573 (E_RNA) where: Base-Base interactions energy: -450.573 where: short stacking energy: -198.997 Base-Backbone interact. energy: -0.047 local terms energy: -185.348410 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -55.817 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -618.794222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.794222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.825950 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -187.170 Base-Backbone interact. energy: -0.596 local terms energy: -182.745522 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -609.311763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.311763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369568 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -191.536 Base-Backbone interact. energy: 0.424 local terms energy: -179.533264 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -54.543 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: 126 Temperature: 1.050000 Total energy: -596.988536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073218 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.729 local terms energy: -173.864453 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -577.679595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764972 (E_RNA) where: Base-Base interactions energy: -393.096 where: short stacking energy: -184.529 Base-Backbone interact. energy: -1.331 local terms energy: -183.337700 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -580.530065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926120 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -179.469 Base-Backbone interact. energy: -0.052 local terms energy: -165.554993 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -51.293 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -477.786081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.786081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.235622 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -149.483 Base-Backbone interact. energy: -1.550 local terms energy: -159.892789 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -46.220 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -379.769412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.769412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.152406 (E_RNA) where: Base-Base interactions energy: -250.449 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.071 local terms energy: -129.632425 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -25.446 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: 126 Temperature: 1.300000 Total energy: -415.464978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.464978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.015020 (E_RNA) where: Base-Base interactions energy: -269.938 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.625 local terms energy: -145.451812 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -302.280937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.280937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.616398 (E_RNA) where: Base-Base interactions energy: -192.699 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.979 local terms energy: -108.938409 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -638.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.835600 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -198.568 Base-Backbone interact. energy: -1.078 local terms energy: -197.768955 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -618.685800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.685800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.748941 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -184.411 Base-Backbone interact. energy: -0.580 local terms energy: -191.200868 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -54.169 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -612.911615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.911615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.979376 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -189.141 Base-Backbone interact. energy: -1.260 local terms energy: -182.945791 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -53.258 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -612.052913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.052913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071945 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -191.137 Base-Backbone interact. energy: -0.013 local terms energy: -180.076758 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -55.043 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -559.924485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.924485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406815 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -171.183 Base-Backbone interact. energy: -1.294 local terms energy: -166.348093 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -52.696 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -577.587338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.587338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643072 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -180.774 Base-Backbone interact. energy: -0.008 local terms energy: -167.273501 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -474.835721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.835721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.989384 (E_RNA) where: Base-Base interactions energy: -326.681 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.490 local terms energy: -147.819019 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.087 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: 127 Temperature: 1.250000 Total energy: -426.987032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.987032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.997113 (E_RNA) where: Base-Base interactions energy: -288.390 where: short stacking energy: -128.902 Base-Backbone interact. energy: -1.557 local terms energy: -137.049877 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -26.177 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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -378.690546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.690546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.366300 (E_RNA) where: Base-Base interactions energy: -249.079 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.222 local terms energy: -130.065788 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -324.245397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.374460 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -95.140 Base-Backbone interact. energy: -1.179 local terms energy: -125.724787 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -17.116 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -628.707251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.707251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.750266 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -195.971 Base-Backbone interact. energy: -0.075 local terms energy: -191.347303 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -56.016 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: 128 Temperature: 0.950000 Total energy: -618.798389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.798389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.910521 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -198.141 Base-Backbone interact. energy: -0.270 local terms energy: -179.360719 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -613.859582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.859582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.938338 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -182.932 Base-Backbone interact. energy: -0.712 local terms energy: -188.308825 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -53.179 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -588.895071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.015358 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -189.531 Base-Backbone interact. energy: -0.802 local terms energy: -168.823502 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -53.501 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -550.478689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.648332 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.402 local terms energy: -168.324350 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -586.418764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444476 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.035 local terms energy: -179.982821 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.760 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: 128 Temperature: 1.200000 Total energy: -463.532904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.532904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.952048 (E_RNA) where: Base-Base interactions energy: -326.061 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.724 local terms energy: -137.167451 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -437.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.531203 (E_RNA) where: Base-Base interactions energy: -295.046 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.318 local terms energy: -142.167603 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -327.914133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.914133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.480503 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -119.342 Base-Backbone interact. energy: -0.112 local terms energy: -120.773817 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -22.266 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -350.645120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.645120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.801070 (E_RNA) where: Base-Base interactions energy: -229.384 where: short stacking energy: -104.304 Base-Backbone interact. energy: 0.577 local terms energy: -121.994119 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -20.081 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: 129 Temperature: 0.900000 Total energy: -638.614561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.614561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.660373 (E_RNA) where: Base-Base interactions energy: -449.442 where: short stacking energy: -198.304 Base-Backbone interact. energy: -0.422 local terms energy: -188.796795 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -56.557 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -631.484032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.484032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.484032 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -193.221 Base-Backbone interact. energy: -0.151 local terms energy: -192.195549 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: -0.000 (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: 129 Temperature: 1.000000 Total energy: -608.558330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.558330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774694 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -183.456 Base-Backbone interact. energy: -0.064 local terms energy: -187.668795 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -53.549 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -597.020130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.020130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061328 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -181.853 Base-Backbone interact. energy: -0.057 local terms energy: -184.133346 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -57.449 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: 129 Temperature: 1.100000 Total energy: -598.266763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496699 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -190.069 Base-Backbone interact. energy: -1.306 local terms energy: -177.811712 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -52.476 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -583.794570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968843 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -181.112 Base-Backbone interact. energy: -0.280 local terms energy: -175.244126 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -53.219 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: 129 Temperature: 1.200000 Total energy: -464.079864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.079864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.286162 (E_RNA) where: Base-Base interactions energy: -315.610 where: short stacking energy: -136.513 Base-Backbone interact. energy: -1.563 local terms energy: -147.113607 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -31.227 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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -448.521940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.521940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.063599 (E_RNA) where: Base-Base interactions energy: -295.575 where: short stacking energy: -132.776 Base-Backbone interact. energy: -0.289 local terms energy: -153.199421 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -35.548 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -329.511072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.511072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.833442 (E_RNA) where: Base-Base interactions energy: -208.190 where: short stacking energy: -106.922 Base-Backbone interact. energy: -0.299 local terms energy: -121.345111 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -26.986 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -361.952471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.952471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.019134 (E_RNA) where: Base-Base interactions energy: -238.161 where: short stacking energy: -109.172 Base-Backbone interact. energy: 2.161 local terms energy: -126.018976 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -31.574 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -632.109579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.109579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.137110 (E_RNA) where: Base-Base interactions energy: -448.515 where: short stacking energy: -193.567 Base-Backbone interact. energy: -0.557 local terms energy: -183.065364 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -54.689 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -607.224709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.224709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493625 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -185.560 Base-Backbone interact. energy: -0.563 local terms energy: -177.246010 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -604.693064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.693064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.915511 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -187.655 Base-Backbone interact. energy: -0.338 local terms energy: -183.436768 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -51.718 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -570.923043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.923043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112792 (E_RNA) where: Base-Base interactions energy: -403.057 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.154 local terms energy: -167.902292 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -584.888226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247098 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -175.964 Base-Backbone interact. energy: -1.672 local terms energy: -166.376459 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -571.576451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803055 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -182.275 Base-Backbone interact. energy: 0.519 local terms energy: -165.171634 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -55.370 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -465.674394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.674394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.257882 (E_RNA) where: Base-Base interactions energy: -315.054 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.297 local terms energy: -150.907020 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -34.776 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -439.608987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.608987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.752334 (E_RNA) where: Base-Base interactions energy: -302.035 where: short stacking energy: -132.605 Base-Backbone interact. energy: -0.526 local terms energy: -137.191541 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -386.225588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.225588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.582747 (E_RNA) where: Base-Base interactions energy: -256.621 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.716 local terms energy: -129.245568 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -319.922151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.922151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.298813 (E_RNA) where: Base-Base interactions energy: -205.648 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.334 local terms energy: -114.316414 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -626.118751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.118751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.158796 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -192.497 Base-Backbone interact. energy: -0.011 local terms energy: -189.145027 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -54.539 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: 131 Temperature: 0.950000 Total energy: -628.059050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.059050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.322556 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -187.438 Base-Backbone interact. energy: -0.052 local terms energy: -191.286755 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -612.631796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.808953 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -192.231 Base-Backbone interact. energy: -0.311 local terms energy: -182.954800 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -602.511859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.620120 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -196.398 Base-Backbone interact. energy: -0.584 local terms energy: -163.821723 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.930 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -573.670364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818266 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -186.291 Base-Backbone interact. energy: -0.002 local terms energy: -178.378382 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -53.035 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -557.622177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743910 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.217 local terms energy: -162.388645 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -44.805 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: 131 Temperature: 1.200000 Total energy: -472.142892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.142892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.627083 (E_RNA) where: Base-Base interactions energy: -323.473 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.568 local terms energy: -148.585829 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -419.385526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.385526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.317904 (E_RNA) where: Base-Base interactions energy: -280.179 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.917 local terms energy: -139.221942 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -388.772608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.923944 (E_RNA) where: Base-Base interactions energy: -261.316 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.143 local terms energy: -127.465208 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -30.783 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -311.129513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.129513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.613602 (E_RNA) where: Base-Base interactions energy: -194.080 where: short stacking energy: -95.432 Base-Backbone interact. energy: -2.100 local terms energy: -115.433937 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -631.882901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.882901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.888452 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -199.165 Base-Backbone interact. energy: -0.182 local terms energy: -192.914966 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -55.028 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -626.944054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.944054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.989606 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -194.968 Base-Backbone interact. energy: -0.894 local terms energy: -185.071921 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -53.161 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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -613.748350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.748350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.811564 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -178.769 Base-Backbone interact. energy: -2.362 local terms energy: -178.460080 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -53.506 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -601.704726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.704726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.031715 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -192.963 Base-Backbone interact. energy: 0.599 local terms energy: -186.830293 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -568.817220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875288 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.380 local terms energy: -168.212258 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -567.766858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770014 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -169.106 Base-Backbone interact. energy: -1.067 local terms energy: -178.669806 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -52.848 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -442.693864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.693864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.925170 (E_RNA) where: Base-Base interactions energy: -289.902 where: short stacking energy: -133.470 Base-Backbone interact. energy: -1.582 local terms energy: -151.440784 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -36.793 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -400.396562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.396562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.507521 (E_RNA) where: Base-Base interactions energy: -266.484 where: short stacking energy: -121.441 Base-Backbone interact. energy: -1.012 local terms energy: -133.011267 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -387.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.387419 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -127.092 Base-Backbone interact. energy: 1.789 local terms energy: -135.385500 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -28.488 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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -337.864007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.864007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.948008 (E_RNA) where: Base-Base interactions energy: -231.437 where: short stacking energy: -112.332 Base-Backbone interact. energy: 2.356 local terms energy: -108.866561 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -624.226271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.226271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.227590 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -195.750 Base-Backbone interact. energy: -0.232 local terms energy: -185.163336 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -630.974928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.974928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.023684 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -202.537 Base-Backbone interact. energy: -0.627 local terms energy: -184.448435 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -613.983841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.983841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.146941 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -191.252 Base-Backbone interact. energy: 0.306 local terms energy: -185.387485 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.455542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632692 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -183.030 Base-Backbone interact. energy: -0.612 local terms energy: -175.642798 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -52.872 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -566.919884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.919884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.007646 (E_RNA) where: Base-Base interactions energy: -395.364 where: short stacking energy: -178.671 Base-Backbone interact. energy: 0.408 local terms energy: -172.052421 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -562.174652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486867 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -169.411 Base-Backbone interact. energy: 3.637 local terms energy: -171.252903 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -47.963 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -450.164668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.164668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.242691 (E_RNA) where: Base-Base interactions energy: -310.883 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.999 local terms energy: -138.359952 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -397.402260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.402260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.190859 (E_RNA) where: Base-Base interactions energy: -252.159 where: short stacking energy: -120.064 Base-Backbone interact. energy: -0.445 local terms energy: -145.587122 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -28.668 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -446.671045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.671045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.748440 (E_RNA) where: Base-Base interactions energy: -305.871 where: short stacking energy: -141.020 Base-Backbone interact. energy: -1.102 local terms energy: -139.776009 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -317.546133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.546133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.714715 (E_RNA) where: Base-Base interactions energy: -203.884 where: short stacking energy: -95.515 Base-Backbone interact. energy: -0.127 local terms energy: -113.703090 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -20.348 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -633.476054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.476054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.692256 (E_RNA) where: Base-Base interactions energy: -451.767 where: short stacking energy: -199.371 Base-Backbone interact. energy: -0.284 local terms energy: -181.640999 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -53.384 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -626.978375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.978375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.050443 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -198.325 Base-Backbone interact. energy: -0.802 local terms energy: -182.969464 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -53.677 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: 134 Temperature: 1.000000 Total energy: -616.118109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.118109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235198 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -185.130 Base-Backbone interact. energy: 1.627 local terms energy: -181.844934 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -53.487 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -599.368262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.586182 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -192.006 Base-Backbone interact. energy: -1.193 local terms energy: -172.601901 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -55.059 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -601.169558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.169558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.266533 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -180.884 Base-Backbone interact. energy: -0.370 local terms energy: -178.193725 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -561.589683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.607990 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -178.251 Base-Backbone interact. energy: 0.313 local terms energy: -158.997010 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -56.565 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -462.028480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.028480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.833950 (E_RNA) where: Base-Base interactions energy: -314.156 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.070 local terms energy: -148.607442 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -369.400675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.400675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.757967 (E_RNA) where: Base-Base interactions energy: -241.010 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.181 local terms energy: -128.566453 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -446.866954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.866954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.130108 (E_RNA) where: Base-Base interactions energy: -305.728 where: short stacking energy: -132.139 Base-Backbone interact. energy: -1.190 local terms energy: -140.212708 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -36.322 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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -307.313452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.313452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.366973 (E_RNA) where: Base-Base interactions energy: -207.228 where: short stacking energy: -79.758 Base-Backbone interact. energy: -1.709 local terms energy: -98.429611 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -14.033 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -632.511401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.511401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.573999 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -193.628 Base-Backbone interact. energy: -0.606 local terms energy: -191.508638 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -57.033 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: 135 Temperature: 0.950000 Total energy: -626.957578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.957578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.001489 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -195.177 Base-Backbone interact. energy: -0.935 local terms energy: -195.340929 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -55.616 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: 135 Temperature: 1.000000 Total energy: -591.378466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544083 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -177.276 Base-Backbone interact. energy: -0.107 local terms energy: -173.999218 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -599.560647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756436 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -188.280 Base-Backbone interact. energy: -0.009 local terms energy: -173.292490 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -590.479765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828596 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -180.682 Base-Backbone interact. energy: -0.672 local terms energy: -168.261882 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -544.134616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.134616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515024 (E_RNA) where: Base-Base interactions energy: -368.892 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.722 local terms energy: -174.900657 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.329 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -446.393552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.393552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.467365 (E_RNA) where: Base-Base interactions energy: -304.109 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.092 local terms energy: -142.266558 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -33.898 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: 135 Temperature: 1.250000 Total energy: -497.131557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.131557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.496160 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -157.028 Base-Backbone interact. energy: 0.831 local terms energy: -160.579680 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -354.860477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.860477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.971718 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -111.132 Base-Backbone interact. energy: -1.450 local terms energy: -120.642205 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -363.025753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.025753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.304063 (E_RNA) where: Base-Base interactions energy: -233.087 where: short stacking energy: -119.848 Base-Backbone interact. energy: 1.659 local terms energy: -131.875988 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -35.542 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -630.077604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.077604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.114447 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -191.751 Base-Backbone interact. energy: 1.193 local terms energy: -187.636522 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -52.290 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -625.534618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.534618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.676840 (E_RNA) where: Base-Base interactions energy: -442.261 where: short stacking energy: -198.986 Base-Backbone interact. energy: -0.697 local terms energy: -182.718918 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -615.679496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.679496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.766120 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -196.985 Base-Backbone interact. energy: -0.158 local terms energy: -176.497129 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -601.906265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958354 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -186.998 Base-Backbone interact. energy: -0.312 local terms energy: -180.569469 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -53.479 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -570.005625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.299115 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.116 local terms energy: -159.085331 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -52.716 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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -575.950617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110943 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -171.392 Base-Backbone interact. energy: 0.960 local terms energy: -169.296228 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.295 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: 136 Temperature: 1.200000 Total energy: -490.878569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.878569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.004708 (E_RNA) where: Base-Base interactions energy: -334.587 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.050 local terms energy: -156.367145 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -42.613 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: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -422.108226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.108226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.503781 (E_RNA) where: Base-Base interactions energy: -284.226 where: short stacking energy: -127.857 Base-Backbone interact. energy: -1.245 local terms energy: -137.032437 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -31.437 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -350.911412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.911412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.079494 (E_RNA) where: Base-Base interactions energy: -238.078 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.155 local terms energy: -112.846521 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -23.417 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -344.937801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.937801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.184094 (E_RNA) where: Base-Base interactions energy: -216.146 where: short stacking energy: -97.202 Base-Backbone interact. energy: 1.194 local terms energy: -130.232270 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -627.008581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.008581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.098831 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -192.642 Base-Backbone interact. energy: -0.457 local terms energy: -191.894951 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -620.055630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.055630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.115846 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -201.871 Base-Backbone interact. energy: -0.038 local terms energy: -181.305430 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -56.691 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -611.793705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.793705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.812132 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -188.939 Base-Backbone interact. energy: -0.445 local terms energy: -188.729296 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -53.669 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: 137 Temperature: 1.050000 Total energy: -597.227750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.227750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314114 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -187.292 Base-Backbone interact. energy: 0.094 local terms energy: -178.051326 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -52.752 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: 137 Temperature: 1.100000 Total energy: -573.448652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562485 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -178.470 Base-Backbone interact. energy: -0.342 local terms energy: -169.536839 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -576.755789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.861124 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -188.404 Base-Backbone interact. energy: -0.655 local terms energy: -164.425865 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -472.277834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.277834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.488177 (E_RNA) where: Base-Base interactions energy: -340.428 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.432 local terms energy: -131.627905 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.483 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -437.316249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.316249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.336413 (E_RNA) where: Base-Base interactions energy: -289.990 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.145 local terms energy: -147.200923 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -359.670993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.670993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.247728 (E_RNA) where: Base-Base interactions energy: -226.311 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.632 local terms energy: -133.304970 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -332.500463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.500463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.585903 (E_RNA) where: Base-Base interactions energy: -209.125 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.818 local terms energy: -122.643005 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -19.155 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: 138 Temperature: 0.900000 Total energy: -629.658439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.658439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.730784 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -201.012 Base-Backbone interact. energy: -0.166 local terms energy: -187.590964 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -51.479 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -632.000883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.000883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.175332 (E_RNA) where: Base-Base interactions energy: -446.833 where: short stacking energy: -194.256 Base-Backbone interact. energy: 0.449 local terms energy: -185.791472 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -56.385 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -615.112142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.112142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.114996 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -196.073 Base-Backbone interact. energy: -0.239 local terms energy: -184.546119 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -598.242668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.242668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248683 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -183.880 Base-Backbone interact. energy: -0.547 local terms energy: -167.484928 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -597.606451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849613 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -197.393 Base-Backbone interact. energy: -0.326 local terms energy: -170.370308 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -557.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737210 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -179.259 Base-Backbone interact. energy: -0.044 local terms energy: -172.525311 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -53.771 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: 138 Temperature: 1.200000 Total energy: -488.772663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.772663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.875240 (E_RNA) where: Base-Base interactions energy: -343.342 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.867 local terms energy: -144.666877 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -39.901 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -398.579905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.579905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.631726 (E_RNA) where: Base-Base interactions energy: -263.581 where: short stacking energy: -130.583 Base-Backbone interact. energy: -0.261 local terms energy: -134.789581 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -27.723 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -339.409053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.409053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.480195 (E_RNA) where: Base-Base interactions energy: -210.804 where: short stacking energy: -89.333 Base-Backbone interact. energy: -0.643 local terms energy: -128.032972 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -13.906 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -330.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.436881 (E_RNA) where: Base-Base interactions energy: -218.557 where: short stacking energy: -108.333 Base-Backbone interact. energy: 1.098 local terms energy: -112.977928 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -620.255188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.255188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.268330 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -190.321 Base-Backbone interact. energy: -0.931 local terms energy: -194.150550 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -621.187773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.187773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.234079 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -192.996 Base-Backbone interact. energy: -0.384 local terms energy: -185.607707 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -55.465 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: 139 Temperature: 1.000000 Total energy: -606.213128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.213128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216559 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -184.816 Base-Backbone interact. energy: -0.871 local terms energy: -183.662052 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -605.029961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127617 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -188.345 Base-Backbone interact. energy: -1.487 local terms energy: -180.297800 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -582.791064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023769 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.183 local terms energy: -167.355502 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -52.369 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -556.378580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.378580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.400424 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -190.959 Base-Backbone interact. energy: -0.112 local terms energy: -164.766079 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -51.650 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -490.544781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.613509 (E_RNA) where: Base-Base interactions energy: -342.492 where: short stacking energy: -144.795 Base-Backbone interact. energy: -1.847 local terms energy: -146.274421 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -41.086 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: 139 Temperature: 1.250000 Total energy: -396.882992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.882992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.500244 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -124.525 Base-Backbone interact. energy: -1.017 local terms energy: -133.397403 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -334.849078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.849078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.863004 (E_RNA) where: Base-Base interactions energy: -223.903 where: short stacking energy: -97.307 Base-Backbone interact. energy: -0.522 local terms energy: -110.437391 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -16.395 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -310.715719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.715719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.990851 (E_RNA) where: Base-Base interactions energy: -197.359 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.715 local terms energy: -112.917143 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -21.118 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -623.867293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.867293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.978775 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -194.817 Base-Backbone interact. energy: -0.017 local terms energy: -187.975543 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -619.115512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.115512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.181070 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -196.842 Base-Backbone interact. energy: 0.799 local terms energy: -181.445106 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -612.396555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.396555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.396555 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -190.302 Base-Backbone interact. energy: -0.034 local terms energy: -183.607430 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -56.889 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -613.575209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.575209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.654360 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -185.020 Base-Backbone interact. energy: -0.061 local terms energy: -185.191326 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -54.729 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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -553.186501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.186501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311443 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.131 local terms energy: -173.156120 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -587.736424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.736424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824094 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -177.837 Base-Backbone interact. energy: -0.272 local terms energy: -169.417588 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -489.516842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.516842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.723844 (E_RNA) where: Base-Base interactions energy: -346.232 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.638 local terms energy: -142.853957 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -414.046556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.046556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.113922 (E_RNA) where: Base-Base interactions energy: -270.993 where: short stacking energy: -120.192 Base-Backbone interact. energy: 0.503 local terms energy: -143.623451 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -351.155544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.155544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.305604 (E_RNA) where: Base-Base interactions energy: -242.337 where: short stacking energy: -118.170 Base-Backbone interact. energy: 2.933 local terms energy: -111.901772 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -24.032 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: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -336.532871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.532871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.012128 (E_RNA) where: Base-Base interactions energy: -214.504 where: short stacking energy: -86.830 Base-Backbone interact. energy: -1.261 local terms energy: -121.246893 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -14.765 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -627.267172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.267172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.410038 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -192.475 Base-Backbone interact. energy: -0.169 local terms energy: -192.509133 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -57.581 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: 141 Temperature: 0.950000 Total energy: -626.900079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.900079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.116969 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -200.121 Base-Backbone interact. energy: -0.052 local terms energy: -190.552757 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -608.620817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.620817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.676189 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -200.636 Base-Backbone interact. energy: -0.966 local terms energy: -171.311871 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -56.593 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -575.963259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115914 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -175.609 Base-Backbone interact. energy: 0.173 local terms energy: -171.574253 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -53.521 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -596.925146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995481 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -190.616 Base-Backbone interact. energy: -0.106 local terms energy: -165.292408 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -54.053 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -580.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166097 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -176.459 Base-Backbone interact. energy: 0.044 local terms energy: -172.618312 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -49.050 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -510.751602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.751602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.973335 (E_RNA) where: Base-Base interactions energy: -350.047 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.498 local terms energy: -160.428616 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -431.998384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.998384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.178150 (E_RNA) where: Base-Base interactions energy: -293.528 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.946 local terms energy: -137.704268 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -32.210 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -342.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.821465 (E_RNA) where: Base-Base interactions energy: -217.072 where: short stacking energy: -104.348 Base-Backbone interact. energy: -0.325 local terms energy: -125.425131 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -22.437 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -323.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.425529 (E_RNA) where: Base-Base interactions energy: -215.100 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.153 local terms energy: -108.173137 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -15.501 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: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -634.019057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.019057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.045525 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -197.152 Base-Backbone interact. energy: -0.080 local terms energy: -194.877230 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -56.554 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: 142 Temperature: 0.950000 Total energy: -634.282199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.282199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.356377 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -190.215 Base-Backbone interact. energy: -1.003 local terms energy: -191.476830 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -588.513968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.513968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773961 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -189.663 Base-Backbone interact. energy: -0.483 local terms energy: -177.745796 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -606.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632850 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -186.947 Base-Backbone interact. energy: -0.172 local terms energy: -169.616798 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -588.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.634137 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.666 local terms energy: -177.632630 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -595.693516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729065 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -178.508 Base-Backbone interact. energy: -0.005 local terms energy: -174.674443 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -491.275951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.275951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.474197 (E_RNA) where: Base-Base interactions energy: -352.303 where: short stacking energy: -159.519 Base-Backbone interact. energy: -1.522 local terms energy: -137.648941 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -45.657 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -432.152135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.152135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.227609 (E_RNA) where: Base-Base interactions energy: -294.533 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.047 local terms energy: -137.648412 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -33.566 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: 142 Temperature: 1.300000 Total energy: -343.801388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.801388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.064849 (E_RNA) where: Base-Base interactions energy: -213.171 where: short stacking energy: -85.785 Base-Backbone interact. energy: -1.735 local terms energy: -129.158478 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -21.447 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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -301.259191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.259191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.483057 (E_RNA) where: Base-Base interactions energy: -200.859 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.565 local terms energy: -100.059299 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -630.307302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.307302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.378937 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.008 local terms energy: -191.835256 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -57.259 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -612.818884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.818884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.044483 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -199.490 Base-Backbone interact. energy: -0.042 local terms energy: -188.887733 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -57.775 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: 143 Temperature: 1.000000 Total energy: -611.483557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.540962 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -189.044 Base-Backbone interact. energy: 0.287 local terms energy: -181.194092 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -613.938182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.938182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.966374 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -183.699 Base-Backbone interact. energy: -0.007 local terms energy: -175.240951 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.558 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: 143 Temperature: 1.100000 Total energy: -586.451455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590652 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -185.423 Base-Backbone interact. energy: -0.064 local terms energy: -168.982526 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -597.703681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.703681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.705192 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -196.501 Base-Backbone interact. energy: -0.196 local terms energy: -167.337235 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -52.376 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: 143 Temperature: 1.200000 Total energy: -496.841150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.841150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.337272 (E_RNA) where: Base-Base interactions energy: -342.968 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.020 local terms energy: -154.349636 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -395.544632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.717705 (E_RNA) where: Base-Base interactions energy: -267.683 where: short stacking energy: -119.181 Base-Backbone interact. energy: 0.418 local terms energy: -128.452820 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -325.317207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.317207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.852719 (E_RNA) where: Base-Base interactions energy: -208.813 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.825 local terms energy: -116.214985 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -21.187 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: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -298.866023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.866023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.272283 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -93.102 Base-Backbone interact. energy: 0.620 local terms energy: -109.816262 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -18.243 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -629.814965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.814965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.843810 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -189.809 Base-Backbone interact. energy: -0.453 local terms energy: -189.192699 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -55.839 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -604.718963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718963 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -197.896 Base-Backbone interact. energy: -0.415 local terms energy: -184.210486 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -56.901 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -624.264424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.264424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.401999 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -191.203 Base-Backbone interact. energy: -0.233 local terms energy: -186.058206 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -602.280810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462526 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -186.437 Base-Backbone interact. energy: -2.230 local terms energy: -169.907784 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -584.128225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132029 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.075 local terms energy: -180.026113 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -52.919 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -584.681954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756055 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -190.231 Base-Backbone interact. energy: -0.715 local terms energy: -168.865298 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.063 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -421.018876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.018876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.185840 (E_RNA) where: Base-Base interactions energy: -295.245 where: short stacking energy: -129.057 Base-Backbone interact. energy: 2.796 local terms energy: -128.736696 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -470.789643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.789643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.238940 (E_RNA) where: Base-Base interactions energy: -305.377 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.337 local terms energy: -165.525287 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -39.750 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: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -335.698862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.698862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.008095 (E_RNA) where: Base-Base interactions energy: -202.472 where: short stacking energy: -96.449 Base-Backbone interact. energy: 2.290 local terms energy: -135.826239 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -22.828 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: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -329.054592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.054592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.341970 (E_RNA) where: Base-Base interactions energy: -212.116 where: short stacking energy: -97.733 Base-Backbone interact. energy: -1.294 local terms energy: -115.932429 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -15.551 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -623.044678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.157103 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -190.871 Base-Backbone interact. energy: -0.194 local terms energy: -188.629971 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -614.304053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.304053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.458718 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -201.007 Base-Backbone interact. energy: -0.013 local terms energy: -192.039557 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -60.311 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: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -610.657518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.657518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713832 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -183.433 Base-Backbone interact. energy: -0.093 local terms energy: -180.478284 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -615.565129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.565129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.680467 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -201.498 Base-Backbone interact. energy: -1.730 local terms energy: -184.138631 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -585.059567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.242686 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -182.583 Base-Backbone interact. energy: -0.042 local terms energy: -179.530917 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -52.115 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -578.668085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.733645 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -178.973 Base-Backbone interact. energy: 0.268 local terms energy: -161.628095 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -51.751 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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -424.370460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.370460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.560027 (E_RNA) where: Base-Base interactions energy: -273.384 where: short stacking energy: -131.425 Base-Backbone interact. energy: -1.328 local terms energy: -149.847826 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -442.648560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.648560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.753614 (E_RNA) where: Base-Base interactions energy: -300.629 where: short stacking energy: -127.447 Base-Backbone interact. energy: -2.362 local terms energy: -139.763111 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -31.747 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: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -322.174700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.174700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222736 (E_RNA) where: Base-Base interactions energy: -201.873 where: short stacking energy: -107.366 Base-Backbone interact. energy: 1.195 local terms energy: -121.544263 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -18.227 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -327.061313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.061313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.222181 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -98.286 Base-Backbone interact. energy: -0.743 local terms energy: -118.394177 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -25.367 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -630.529310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.529310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.624414 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -193.797 Base-Backbone interact. energy: 0.326 local terms energy: -189.570387 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -54.983 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -606.235514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.235514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.314297 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -182.666 Base-Backbone interact. energy: -1.176 local terms energy: -190.552310 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -616.378742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.378742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.394125 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -187.657 Base-Backbone interact. energy: -0.322 local terms energy: -178.315674 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -55.458 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -610.828325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.828325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971081 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -187.724 Base-Backbone interact. energy: 0.211 local terms energy: -190.723263 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -56.243 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: 146 Temperature: 1.100000 Total energy: -578.253294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435113 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -179.904 Base-Backbone interact. energy: -0.115 local terms energy: -157.282781 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -596.176557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.642855 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -187.070 Base-Backbone interact. energy: -0.014 local terms energy: -168.828320 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -53.984 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -471.084160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.384906 (E_RNA) where: Base-Base interactions energy: -336.859 where: short stacking energy: -162.895 Base-Backbone interact. energy: 4.216 local terms energy: -138.741544 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -410.874830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.874830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.105812 (E_RNA) where: Base-Base interactions energy: -279.712 where: short stacking energy: -128.282 Base-Backbone interact. energy: 0.437 local terms energy: -131.830708 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -321.977322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.977322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.200609 (E_RNA) where: Base-Base interactions energy: -199.901 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.949 local terms energy: -121.350583 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -316.782084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.782084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.894555 (E_RNA) where: Base-Base interactions energy: -198.527 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.427 local terms energy: -117.940585 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -23.137 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -630.415562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.415562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.500721 (E_RNA) where: Base-Base interactions energy: -445.997 where: short stacking energy: -188.251 Base-Backbone interact. energy: -0.231 local terms energy: -184.272921 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -54.572 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: 147 Temperature: 0.950000 Total energy: -638.560022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.560022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.742930 (E_RNA) where: Base-Base interactions energy: -453.121 where: short stacking energy: -197.092 Base-Backbone interact. energy: -1.248 local terms energy: -184.373538 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -591.441547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518812 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -186.525 Base-Backbone interact. energy: 0.044 local terms energy: -178.412599 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -55.547 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -616.126829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.126829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.231817 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -187.411 Base-Backbone interact. energy: -0.603 local terms energy: -188.143058 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -595.038029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083347 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.006 local terms energy: -168.400926 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -52.275 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -580.960404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135704 (E_RNA) where: Base-Base interactions energy: -406.960 where: short stacking energy: -185.950 Base-Backbone interact. energy: -0.590 local terms energy: -173.586097 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -481.499271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.499271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.651305 (E_RNA) where: Base-Base interactions energy: -343.207 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.569 local terms energy: -137.875478 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -37.075 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -329.381435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.381435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.466264 (E_RNA) where: Base-Base interactions energy: -204.986 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.201 local terms energy: -124.279861 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -23.916 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -387.921486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.921486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.952735 (E_RNA) where: Base-Base interactions energy: -262.178 where: short stacking energy: -104.963 Base-Backbone interact. energy: -0.459 local terms energy: -125.315512 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -21.823 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: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -333.331179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.331179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.368753 (E_RNA) where: Base-Base interactions energy: -211.142 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.129 local terms energy: -122.098050 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -631.244855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.244855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.278826 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -194.713 Base-Backbone interact. energy: -0.049 local terms energy: -192.200412 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -633.696011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.696011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.969764 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -202.397 Base-Backbone interact. energy: -1.063 local terms energy: -185.149270 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -609.290449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.290449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473665 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -194.765 Base-Backbone interact. energy: -0.021 local terms energy: -173.685292 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -54.953 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -572.129615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249692 (E_RNA) where: Base-Base interactions energy: -399.775 where: short stacking energy: -183.710 Base-Backbone interact. energy: -0.583 local terms energy: -171.891710 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -54.296 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: 148 Temperature: 1.100000 Total energy: -604.977082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.977082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.168201 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -190.383 Base-Backbone interact. energy: -0.380 local terms energy: -175.621500 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -53.051 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -571.263761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.344281 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.784 local terms energy: -171.699121 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -471.804986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.804986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.071135 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.034 local terms energy: -151.268895 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -35.600 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -320.740425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.740425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.375471 (E_RNA) where: Base-Base interactions energy: -205.939 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.716 local terms energy: -114.720479 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -363.661582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.113220 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.457 local terms energy: -135.478737 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -380.527774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.527774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.748533 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -129.435 Base-Backbone interact. energy: -0.703 local terms energy: -112.329800 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -25.609 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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -628.023908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.023908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.149624 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -201.762 Base-Backbone interact. energy: -0.768 local terms energy: -179.287793 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -55.331 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -631.137183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.137183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.217602 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -193.535 Base-Backbone interact. energy: -1.255 local terms energy: -190.365649 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -52.424 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: 149 Temperature: 1.000000 Total energy: -607.762134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.806397 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -186.995 Base-Backbone interact. energy: 1.209 local terms energy: -188.983288 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -606.191059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.299164 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -198.148 Base-Backbone interact. energy: -0.041 local terms energy: -174.442496 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -53.596 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -571.126507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.126507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379663 (E_RNA) where: Base-Base interactions energy: -398.130 where: short stacking energy: -182.030 Base-Backbone interact. energy: -0.669 local terms energy: -172.581078 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -591.580241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632876 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -174.381 Base-Backbone interact. energy: 0.624 local terms energy: -180.321921 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -54.063 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: 149 Temperature: 1.200000 Total energy: -480.891081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.891081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.003525 (E_RNA) where: Base-Base interactions energy: -330.056 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.089 local terms energy: -150.858589 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -40.587 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -327.075785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.075785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.270490 (E_RNA) where: Base-Base interactions energy: -199.283 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.793 local terms energy: -127.193845 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -23.435 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -337.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.087853 (E_RNA) where: Base-Base interactions energy: -219.126 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.462 local terms energy: -118.499786 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -19.442 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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -368.125254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.125254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452493 (E_RNA) where: Base-Base interactions energy: -238.440 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.918 local terms energy: -129.094104 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -24.352 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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -633.092009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.092009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.265854 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -186.433 Base-Backbone interact. energy: -0.978 local terms energy: -192.578225 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -627.318956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.318956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.424466 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -187.089 Base-Backbone interact. energy: 0.433 local terms energy: -188.039543 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -58.360 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: 150 Temperature: 1.000000 Total energy: -611.667793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.667793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.806937 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -187.033 Base-Backbone interact. energy: -1.096 local terms energy: -181.966214 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -51.858 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: 150 Temperature: 1.050000 Total energy: -597.478910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602391 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -183.160 Base-Backbone interact. energy: -1.540 local terms energy: -184.399693 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.628 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: 150 Temperature: 1.100000 Total energy: -596.001257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177875 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -193.671 Base-Backbone interact. energy: -0.295 local terms energy: -168.361011 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -54.033 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: 150 Temperature: 1.150000 Total energy: -565.130332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296410 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -176.428 Base-Backbone interact. energy: -0.060 local terms energy: -178.682250 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -53.767 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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -463.368899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.368899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.776633 (E_RNA) where: Base-Base interactions energy: -319.575 where: short stacking energy: -140.497 Base-Backbone interact. energy: 0.143 local terms energy: -144.344992 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -37.342 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: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -319.042523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.042523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.291243 (E_RNA) where: Base-Base interactions energy: -199.890 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.388 local terms energy: -119.012513 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -14.327 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: 150 Temperature: 1.300000 Total energy: -417.072724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.072724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.285997 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.849 local terms energy: -132.893150 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -37.441 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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -337.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.767868 (E_RNA) where: Base-Base interactions energy: -216.802 where: short stacking energy: -99.791 Base-Backbone interact. energy: -0.652 local terms energy: -120.313239 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -23.420 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -632.913308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.913308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.943972 (E_RNA) where: Base-Base interactions energy: -442.965 where: short stacking energy: -195.942 Base-Backbone interact. energy: -0.047 local terms energy: -189.931817 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -53.850 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -625.795058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.795058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.996655 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -190.928 Base-Backbone interact. energy: -0.742 local terms energy: -182.854344 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -52.081 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -607.123034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.123034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270645 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -187.771 Base-Backbone interact. energy: -0.456 local terms energy: -185.934564 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -55.042 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: 151 Temperature: 1.050000 Total energy: -610.752341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.752341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.811676 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -192.197 Base-Backbone interact. energy: -0.992 local terms energy: -182.140750 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -588.471993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536660 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -184.347 Base-Backbone interact. energy: 0.108 local terms energy: -175.780762 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -54.298 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -570.870200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022915 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -190.110 Base-Backbone interact. energy: -0.593 local terms energy: -185.609652 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -460.465382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.465382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.878614 (E_RNA) where: Base-Base interactions energy: -320.521 where: short stacking energy: -147.507 Base-Backbone interact. energy: -1.412 local terms energy: -138.945501 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -413.918456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.918456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.011877 (E_RNA) where: Base-Base interactions energy: -277.614 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.048 local terms energy: -136.349022 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -33.388 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -328.771705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.771705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.841069 (E_RNA) where: Base-Base interactions energy: -199.543 where: short stacking energy: -101.173 Base-Backbone interact. energy: 0.848 local terms energy: -130.145727 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -329.125635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.125635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.397966 (E_RNA) where: Base-Base interactions energy: -198.153 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.694 local terms energy: -130.550776 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -21.533 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -634.204004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.204004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.283553 (E_RNA) where: Base-Base interactions energy: -449.645 where: short stacking energy: -197.232 Base-Backbone interact. energy: -0.265 local terms energy: -184.373801 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -621.471838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.471838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.584771 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -182.617 Base-Backbone interact. energy: 1.147 local terms energy: -198.093154 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -618.642551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.642551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.927860 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -204.761 Base-Backbone interact. energy: -0.382 local terms energy: -179.312911 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -56.659 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -610.285153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.285153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354362 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -197.882 Base-Backbone interact. energy: -0.648 local terms energy: -174.095170 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -577.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.745176 (E_RNA) where: Base-Base interactions energy: -401.458 where: short stacking energy: -181.820 Base-Backbone interact. energy: -0.788 local terms energy: -175.499187 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -572.654976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747276 (E_RNA) where: Base-Base interactions energy: -409.703 where: short stacking energy: -184.115 Base-Backbone interact. energy: -1.477 local terms energy: -161.568060 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.239 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: 152 Temperature: 1.200000 Total energy: -452.980564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.980564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.257316 (E_RNA) where: Base-Base interactions energy: -305.330 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.104 local terms energy: -147.823004 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -36.699 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: 152 Temperature: 1.250000 Total energy: -424.814713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.814713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.078226 (E_RNA) where: Base-Base interactions energy: -289.873 where: short stacking energy: -141.308 Base-Backbone interact. energy: 0.168 local terms energy: -135.373497 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -321.974240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.993851 (E_RNA) where: Base-Base interactions energy: -194.085 where: short stacking energy: -101.823 Base-Backbone interact. energy: -0.284 local terms energy: -127.625418 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -19.911 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -302.849424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.849424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.946645 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -84.847 Base-Backbone interact. energy: 0.158 local terms energy: -114.580697 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -15.676 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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -638.272017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.272017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.291633 (E_RNA) where: Base-Base interactions energy: -456.177 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.566 local terms energy: -181.548093 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.131 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -631.708060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.708060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.786843 (E_RNA) where: Base-Base interactions energy: -441.626 where: short stacking energy: -200.397 Base-Backbone interact. energy: -0.033 local terms energy: -190.127191 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -59.324 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: 153 Temperature: 1.000000 Total energy: -617.944069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.944069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.185941 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -190.514 Base-Backbone interact. energy: -0.321 local terms energy: -192.968149 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.830386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.830386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160535 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.004 local terms energy: -180.734877 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -57.337 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -602.139327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273738 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -194.321 Base-Backbone interact. energy: -0.070 local terms energy: -178.148524 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -54.063 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -574.514256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613801 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -183.606 Base-Backbone interact. energy: -0.498 local terms energy: -168.262973 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -53.895 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: 153 Temperature: 1.200000 Total energy: -481.070385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.070385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.226926 (E_RNA) where: Base-Base interactions energy: -333.208 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.560 local terms energy: -147.459251 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -414.378578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.378578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.972306 (E_RNA) where: Base-Base interactions energy: -280.079 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.558 local terms energy: -134.335739 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -325.428228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.428228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.786077 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.265 local terms energy: -114.615444 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -23.601 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: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -313.801426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.801426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.060661 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.747 local terms energy: -119.220496 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -629.540799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.540799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.622745 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -199.034 Base-Backbone interact. energy: -0.654 local terms energy: -193.655083 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -56.321 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: 154 Temperature: 0.950000 Total energy: -623.524810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.524810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.536057 (E_RNA) where: Base-Base interactions energy: -445.075 where: short stacking energy: -196.032 Base-Backbone interact. energy: -0.066 local terms energy: -178.394779 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -618.740433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.740433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.839016 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -190.468 Base-Backbone interact. energy: -0.903 local terms energy: -188.570252 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -578.613636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659957 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.702 local terms energy: -176.658254 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -590.110254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.131546 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -184.853 Base-Backbone interact. energy: -0.533 local terms energy: -162.526660 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -566.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595497 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -173.542 Base-Backbone interact. energy: 0.440 local terms energy: -168.917070 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.331 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -463.718490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.718490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.821161 (E_RNA) where: Base-Base interactions energy: -323.407 where: short stacking energy: -137.459 Base-Backbone interact. energy: -1.161 local terms energy: -139.253209 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -39.854 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -380.389328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.389328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.449897 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.912 local terms energy: -137.141831 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -24.529 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -337.882824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.882824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.262402 (E_RNA) where: Base-Base interactions energy: -220.169 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.152 local terms energy: -117.940981 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -306.678893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.678893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.828548 (E_RNA) where: Base-Base interactions energy: -185.965 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.462 local terms energy: -120.402007 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -13.696 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -636.218242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.218242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.295350 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.260 local terms energy: -184.988854 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -622.941554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.027980 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -192.150 Base-Backbone interact. energy: -1.210 local terms energy: -179.742868 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -616.019905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.019905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.201137 (E_RNA) where: Base-Base interactions energy: -436.418 where: short stacking energy: -195.887 Base-Backbone interact. energy: -0.168 local terms energy: -179.614333 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -55.250 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: 155 Temperature: 1.050000 Total energy: -594.235575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.235575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344123 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.009 local terms energy: -171.676646 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -51.235 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: 155 Temperature: 1.100000 Total energy: -578.512600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769637 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.641 local terms energy: -194.721756 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -54.811 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -572.046441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382768 (E_RNA) where: Base-Base interactions energy: -403.285 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.640 local terms energy: -168.458233 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -53.901 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: 155 Temperature: 1.200000 Total energy: -485.198537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.198537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287944 (E_RNA) where: Base-Base interactions energy: -326.019 where: short stacking energy: -147.243 Base-Backbone interact. energy: 0.149 local terms energy: -159.418173 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -40.093 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: 155 Temperature: 1.250000 Total energy: -404.013250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.013250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.305592 (E_RNA) where: Base-Base interactions energy: -268.910 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.532 local terms energy: -134.863936 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -25.750 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -320.691700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.691700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.025869 (E_RNA) where: Base-Base interactions energy: -207.504 where: short stacking energy: -104.918 Base-Backbone interact. energy: 0.040 local terms energy: -113.562241 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -323.799588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.799588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.938796 (E_RNA) where: Base-Base interactions energy: -221.529 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.051 local terms energy: -102.359256 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -9.892 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -25.847 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -634.846929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.846929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.884090 (E_RNA) where: Base-Base interactions energy: -442.152 where: short stacking energy: -196.733 Base-Backbone interact. energy: -0.049 local terms energy: -192.683145 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -54.608 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -618.187032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.187032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.350795 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -192.626 Base-Backbone interact. energy: -0.025 local terms energy: -176.262007 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -54.928 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -606.415552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.415552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.482516 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -180.839 Base-Backbone interact. energy: -0.735 local terms energy: -181.745030 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -53.610 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -601.081612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225996 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -187.035 Base-Backbone interact. energy: 0.391 local terms energy: -183.279235 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -55.312 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -570.432992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510656 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.163 local terms energy: -178.624496 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -52.273 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: 156 Temperature: 1.150000 Total energy: -548.350979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.350979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.517164 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -165.209 Base-Backbone interact. energy: -2.782 local terms energy: -157.818569 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.766 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -478.199067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.199067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.279231 (E_RNA) where: Base-Base interactions energy: -332.422 where: short stacking energy: -156.356 Base-Backbone interact. energy: -1.063 local terms energy: -144.794291 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.207 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: 156 Temperature: 1.250000 Total energy: -362.539812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.539812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.539812 (E_RNA) where: Base-Base interactions energy: -223.682 where: short stacking energy: -110.496 Base-Backbone interact. energy: 1.802 local terms energy: -140.659504 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -357.413608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.413608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.561781 (E_RNA) where: Base-Base interactions energy: -220.625 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.419 local terms energy: -136.518187 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -23.976 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -306.368058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.368058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.413012 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -93.922 Base-Backbone interact. energy: -0.599 local terms energy: -105.333643 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -630.258940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.258940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.486653 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -194.421 Base-Backbone interact. energy: -0.207 local terms energy: -189.945226 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -624.079193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.079193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.348511 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -192.961 Base-Backbone interact. energy: -0.181 local terms energy: -196.861040 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -612.813263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.813263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.061906 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -198.277 Base-Backbone interact. energy: -0.013 local terms energy: -184.807230 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -580.507033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600030 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.776 local terms energy: -168.127956 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.241 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -590.702542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849399 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -181.475 Base-Backbone interact. energy: -0.285 local terms energy: -174.238433 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -56.984 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -538.646211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.646211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.936628 (E_RNA) where: Base-Base interactions energy: -363.866 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.042 local terms energy: -175.028924 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -491.022840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.022840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.211019 (E_RNA) where: Base-Base interactions energy: -336.557 where: short stacking energy: -157.765 Base-Backbone interact. energy: -1.387 local terms energy: -153.267220 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -47.437 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -405.111323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.111323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.417371 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -118.068 Base-Backbone interact. energy: -1.568 local terms energy: -146.167001 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -30.450 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: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -336.389223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.642013 (E_RNA) where: Base-Base interactions energy: -214.131 where: short stacking energy: -109.993 Base-Backbone interact. energy: -0.056 local terms energy: -122.455566 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -24.048 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -305.091425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.091425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.260798 (E_RNA) where: Base-Base interactions energy: -192.107 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.606 local terms energy: -112.547672 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -7.110 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -644.943804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.943804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.188747 (E_RNA) where: Base-Base interactions energy: -449.201 where: short stacking energy: -201.585 Base-Backbone interact. energy: 0.461 local terms energy: -196.449209 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -631.753463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.753463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.869611 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -195.454 Base-Backbone interact. energy: -0.336 local terms energy: -195.046910 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -606.417787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420089 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -196.549 Base-Backbone interact. energy: -0.603 local terms energy: -170.491861 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -56.610 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.026002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.064393 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -184.145 Base-Backbone interact. energy: -0.021 local terms energy: -179.736377 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -557.177585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.177585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194589 (E_RNA) where: Base-Base interactions energy: -381.928 where: short stacking energy: -181.486 Base-Backbone interact. energy: -0.011 local terms energy: -175.255896 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -53.792 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -576.472411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.561872 (E_RNA) where: Base-Base interactions energy: -402.458 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.058 local terms energy: -174.045454 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.132 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -471.123173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.123173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.301596 (E_RNA) where: Base-Base interactions energy: -326.747 where: short stacking energy: -141.159 Base-Backbone interact. energy: -1.293 local terms energy: -143.261181 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -402.467944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.467944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.498737 (E_RNA) where: Base-Base interactions energy: -280.209 where: short stacking energy: -129.369 Base-Backbone interact. energy: 4.985 local terms energy: -127.274393 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -25.440 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: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -311.661040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.661040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.815236 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -83.656 Base-Backbone interact. energy: -0.230 local terms energy: -124.623636 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -16.043 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -328.741645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.741645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.152353 (E_RNA) where: Base-Base interactions energy: -212.681 where: short stacking energy: -114.412 Base-Backbone interact. energy: 0.224 local terms energy: -116.695948 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -14.933 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: 159 Temperature: 0.900000 Total energy: -631.044355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.044355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.137715 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -193.992 Base-Backbone interact. energy: -0.005 local terms energy: -188.196614 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -54.914 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -616.733550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.733550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.924228 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -185.233 Base-Backbone interact. energy: -0.248 local terms energy: -188.125632 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -618.459843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.459843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.464861 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -185.258 Base-Backbone interact. energy: -0.589 local terms energy: -181.188779 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -54.860 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -574.719929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.719929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900659 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -187.032 Base-Backbone interact. energy: -0.769 local terms energy: -177.478996 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -54.704 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -588.732958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.732958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970656 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -174.509 Base-Backbone interact. energy: -1.014 local terms energy: -166.094707 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -49.480 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -556.438409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.564776 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.079 local terms energy: -158.180829 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -45.210 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: 159 Temperature: 1.200000 Total energy: -483.628752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.628752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.723505 (E_RNA) where: Base-Base interactions energy: -338.105 where: short stacking energy: -155.106 Base-Backbone interact. energy: 0.867 local terms energy: -146.485265 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -42.459 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -430.581139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.581139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.821419 (E_RNA) where: Base-Base interactions energy: -312.704 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.338 local terms energy: -117.779460 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -377.684134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.684134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.909760 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.497 local terms energy: -126.066420 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -27.351 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -302.889247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.889247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.419492 (E_RNA) where: Base-Base interactions energy: -190.416 where: short stacking energy: -104.326 Base-Backbone interact. energy: -0.306 local terms energy: -112.697544 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -18.132 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -619.629643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.629643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.644499 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -187.731 Base-Backbone interact. energy: -0.289 local terms energy: -181.424378 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -614.819704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.819704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.881712 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -183.986 Base-Backbone interact. energy: -1.125 local terms energy: -179.274251 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -53.159 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -588.315229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.461455 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -190.414 Base-Backbone interact. energy: -0.701 local terms energy: -177.718587 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -54.780 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -603.250481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277598 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -185.438 Base-Backbone interact. energy: -1.497 local terms energy: -178.295261 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -48.130 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -591.082723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215586 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -185.746 Base-Backbone interact. energy: -1.169 local terms energy: -174.442774 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -53.200 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -561.174926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234453 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -179.005 Base-Backbone interact. energy: -0.628 local terms energy: -151.774199 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -43.814 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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -487.984726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.985315 (E_RNA) where: Base-Base interactions energy: -345.537 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.479 local terms energy: -141.969629 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -447.341806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.341806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.341806 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.401 local terms energy: -143.513355 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -363.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.419269 (E_RNA) where: Base-Base interactions energy: -250.562 where: short stacking energy: -109.496 Base-Backbone interact. energy: -1.021 local terms energy: -111.836588 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -23.562 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: 160 Temperature: 1.350000 Total energy: -319.901006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.901006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.188043 (E_RNA) where: Base-Base interactions energy: -214.510 where: short stacking energy: -113.120 Base-Backbone interact. energy: -0.310 local terms energy: -105.367972 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -19.321 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -628.865198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.865198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.969937 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -193.732 Base-Backbone interact. energy: -0.223 local terms energy: -188.447868 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -56.168 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -619.827366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.827366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.940615 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -194.833 Base-Backbone interact. energy: -0.509 local terms energy: -183.441427 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -53.333 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -576.555086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790095 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -179.437 Base-Backbone interact. energy: -1.566 local terms energy: -176.130585 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -53.517 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -598.728721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.728721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.823655 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -192.384 Base-Backbone interact. energy: -0.062 local terms energy: -170.455888 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -597.614494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.614494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734551 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -180.501 Base-Backbone interact. energy: -0.376 local terms energy: -167.383390 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -567.845062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979785 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -182.925 Base-Backbone interact. energy: -0.508 local terms energy: -162.542581 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.726 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: 161 Temperature: 1.200000 Total energy: -489.848186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.848186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992964 (E_RNA) where: Base-Base interactions energy: -343.074 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.814 local terms energy: -146.105534 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -435.565242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.565242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.007998 (E_RNA) where: Base-Base interactions energy: -296.261 where: short stacking energy: -144.380 Base-Backbone interact. energy: 0.204 local terms energy: -139.950563 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -328.625740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.625740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.721888 (E_RNA) where: Base-Base interactions energy: -210.631 where: short stacking energy: -101.560 Base-Backbone interact. energy: 1.169 local terms energy: -119.258959 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -23.075 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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -318.686121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.686121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.940982 (E_RNA) where: Base-Base interactions energy: -202.356 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.444 local terms energy: -116.141195 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -20.453 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -631.570052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.570052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.719644 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -192.397 Base-Backbone interact. energy: -1.156 local terms energy: -192.153400 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -57.032 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -631.938404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.938404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.987221 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -197.651 Base-Backbone interact. energy: -0.472 local terms energy: -197.265585 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -600.087915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147090 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -190.167 Base-Backbone interact. energy: -0.008 local terms energy: -181.221279 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -53.146 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -577.819283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972578 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -183.383 Base-Backbone interact. energy: -0.909 local terms energy: -171.743667 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -56.628 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -587.684769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702410 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -185.060 Base-Backbone interact. energy: -0.051 local terms energy: -172.899916 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -51.876 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -577.549349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584360 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -175.329 Base-Backbone interact. energy: -0.317 local terms energy: -170.241865 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.094 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: 162 Temperature: 1.200000 Total energy: -492.650375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.096961 (E_RNA) where: Base-Base interactions energy: -346.445 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.026 local terms energy: -146.626210 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -443.529982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.529982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.536477 (E_RNA) where: Base-Base interactions energy: -299.400 where: short stacking energy: -138.153 Base-Backbone interact. energy: 1.001 local terms energy: -145.137697 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -308.223361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.223361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.311301 (E_RNA) where: Base-Base interactions energy: -188.767 where: short stacking energy: -95.103 Base-Backbone interact. energy: -1.222 local terms energy: -118.321617 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -318.261191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.261191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.580651 (E_RNA) where: Base-Base interactions energy: -199.882 where: short stacking energy: -95.621 Base-Backbone interact. energy: 3.223 local terms energy: -121.921931 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -22.115 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -635.102474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.102474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.175626 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -196.773 Base-Backbone interact. energy: -0.291 local terms energy: -187.410741 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -627.954156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.954156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.060490 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -200.166 Base-Backbone interact. energy: -0.828 local terms energy: -191.550603 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.221934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644964 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -178.420 Base-Backbone interact. energy: -0.759 local terms energy: -183.711247 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -54.068 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: 163 Temperature: 1.050000 Total energy: -609.760398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.760398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.071804 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -188.127 Base-Backbone interact. energy: -0.866 local terms energy: -171.135366 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -56.188 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -577.106608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.161665 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -191.285 Base-Backbone interact. energy: -0.027 local terms energy: -180.291584 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -58.117 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -588.007592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208681 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -186.076 Base-Backbone interact. energy: -0.631 local terms energy: -173.597443 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -471.253364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.253364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.346470 (E_RNA) where: Base-Base interactions energy: -321.526 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.845 local terms energy: -148.975478 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.801 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -490.491311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.491311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.984688 (E_RNA) where: Base-Base interactions energy: -352.018 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.878 local terms energy: -138.088763 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -331.701638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.701638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.803310 (E_RNA) where: Base-Base interactions energy: -210.784 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.572 local terms energy: -120.447536 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -22.128 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -313.872265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.872265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.175082 (E_RNA) where: Base-Base interactions energy: -195.709 where: short stacking energy: -102.211 Base-Backbone interact. energy: -0.846 local terms energy: -117.620006 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -21.997 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -638.397425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.397425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.433123 (E_RNA) where: Base-Base interactions energy: -445.710 where: short stacking energy: -193.574 Base-Backbone interact. energy: -0.270 local terms energy: -192.452969 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -58.062 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -622.436429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.436429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.546999 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -196.105 Base-Backbone interact. energy: -0.010 local terms energy: -189.254417 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -55.383 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -610.846489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863001 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -197.446 Base-Backbone interact. energy: -0.021 local terms energy: -175.078169 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -598.111315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.298041 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -186.965 Base-Backbone interact. energy: -0.571 local terms energy: -173.629086 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -52.926 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: 164 Temperature: 1.100000 Total energy: -593.620331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753977 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -176.964 Base-Backbone interact. energy: -1.363 local terms energy: -189.747846 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -55.375 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -551.915285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.269994 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -178.195 Base-Backbone interact. energy: -0.440 local terms energy: -170.844384 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -535.327528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.327528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570618 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.125 local terms energy: -156.375463 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -461.696478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.696478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.748733 (E_RNA) where: Base-Base interactions energy: -310.398 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.492 local terms energy: -150.858629 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -36.579 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -360.117127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.117127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.167189 (E_RNA) where: Base-Base interactions energy: -239.014 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.665 local terms energy: -120.488820 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -24.280 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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -307.110926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.110926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.502064 (E_RNA) where: Base-Base interactions energy: -191.348 where: short stacking energy: -96.224 Base-Backbone interact. energy: -0.383 local terms energy: -115.770245 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -15.827 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: 165 Temperature: 0.900000 Total energy: -632.993508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.993508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.029680 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -192.396 Base-Backbone interact. energy: -0.665 local terms energy: -192.558944 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -614.046116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.046116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065390 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -190.249 Base-Backbone interact. energy: -0.857 local terms energy: -174.445200 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -614.422287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.422287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.442393 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -182.146 Base-Backbone interact. energy: -0.180 local terms energy: -178.658434 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -51.539 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: 165 Temperature: 1.050000 Total energy: -602.408876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544684 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -191.981 Base-Backbone interact. energy: 0.825 local terms energy: -173.415423 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -598.152892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251007 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -190.401 Base-Backbone interact. energy: -0.302 local terms energy: -179.649359 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.082191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247258 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.094 local terms energy: -179.325677 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -572.831175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032351 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.149 local terms energy: -171.387812 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -453.947966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.947966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.081498 (E_RNA) where: Base-Base interactions energy: -305.293 where: short stacking energy: -137.539 Base-Backbone interact. energy: 0.788 local terms energy: -149.576736 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -351.330075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.330075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.535768 (E_RNA) where: Base-Base interactions energy: -230.949 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.267 local terms energy: -120.319768 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -26.564 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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -298.375243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.375243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.966283 (E_RNA) where: Base-Base interactions energy: -182.437 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.212 local terms energy: -116.317427 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -23.258 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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -629.653197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.653197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.653197 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -192.563 Base-Backbone interact. energy: -0.271 local terms energy: -186.729630 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -32.551 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -614.363969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.363969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.429850 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -187.684 Base-Backbone interact. energy: -0.172 local terms energy: -181.253511 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -622.716359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.716359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.827371 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -189.666 Base-Backbone interact. energy: -0.745 local terms energy: -174.272067 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -605.816890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.816890 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -181.328 Base-Backbone interact. energy: -0.138 local terms energy: -177.447543 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.100000 Total energy: -583.434064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512931 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -187.893 Base-Backbone interact. energy: -0.343 local terms energy: -164.268301 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -54.193 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: 166 Temperature: 1.150000 Total energy: -557.831563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.831563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967523 (E_RNA) where: Base-Base interactions energy: -371.080 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.496 local terms energy: -186.391279 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -56.552 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -558.986810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177217 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.746 local terms energy: -160.510594 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -463.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.460314 (E_RNA) where: Base-Base interactions energy: -328.470 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.729 local terms energy: -134.260406 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -355.070990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.070990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.458075 (E_RNA) where: Base-Base interactions energy: -228.755 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.379 local terms energy: -126.323419 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -25.308 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -301.666263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.666263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.771631 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -98.715 Base-Backbone interact. energy: -1.998 local terms energy: -107.765571 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -17.026 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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -624.215722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.215722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.299453 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -200.213 Base-Backbone interact. energy: -0.516 local terms energy: -180.319753 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -630.769519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.769519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.910167 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -188.313 Base-Backbone interact. energy: -0.357 local terms energy: -193.390259 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -53.778 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: 167 Temperature: 1.000000 Total energy: -610.415417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.445839 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -191.798 Base-Backbone interact. energy: -2.567 local terms energy: -175.710708 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -53.729 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -605.784717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.910580 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -188.355 Base-Backbone interact. energy: -1.238 local terms energy: -180.354787 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -606.146871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.146871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196468 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -190.941 Base-Backbone interact. energy: 0.872 local terms energy: -177.276830 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -576.401624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.626125 (E_RNA) where: Base-Base interactions energy: -404.259 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.020 local terms energy: -172.347283 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -521.362691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.362691 (E_RNA) where: Base-Base interactions energy: -356.955 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.589 local terms energy: -163.819121 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: -0.000 (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: 167 Temperature: 1.250000 Total energy: -459.597143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.597143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743848 (E_RNA) where: Base-Base interactions energy: -312.479 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.171 local terms energy: -147.094343 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -363.634586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.634586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.081094 (E_RNA) where: Base-Base interactions energy: -232.028 where: short stacking energy: -126.421 Base-Backbone interact. energy: 1.134 local terms energy: -133.187352 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -27.755 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: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -304.012957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.012957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.107867 (E_RNA) where: Base-Base interactions energy: -208.324 where: short stacking energy: -111.538 Base-Backbone interact. energy: 0.798 local terms energy: -96.581542 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -21.382 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -641.401316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.401316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.487715 (E_RNA) where: Base-Base interactions energy: -455.926 where: short stacking energy: -199.306 Base-Backbone interact. energy: -0.973 local terms energy: -184.589592 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -618.585978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.585978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.885450 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -193.133 Base-Backbone interact. energy: -0.141 local terms energy: -189.853407 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -56.053 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -623.116523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.116523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.183470 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -191.156 Base-Backbone interact. energy: -0.625 local terms energy: -181.772966 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -605.930297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029526 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -186.252 Base-Backbone interact. energy: 0.436 local terms energy: -171.165872 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -599.550984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699299 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -192.718 Base-Backbone interact. energy: -0.672 local terms energy: -173.531068 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -54.283 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -556.595218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.595218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012588 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -178.129 Base-Backbone interact. energy: -0.892 local terms energy: -154.886452 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -53.366 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -477.710635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.710635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.710635 (E_RNA) where: Base-Base interactions energy: -326.536 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.124 local terms energy: -151.050499 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: -0.000 (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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -543.005198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.005198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.313900 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.575 local terms energy: -175.102116 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -319.252741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.252741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.332712 (E_RNA) where: Base-Base interactions energy: -204.206 where: short stacking energy: -97.266 Base-Backbone interact. energy: -0.307 local terms energy: -114.819897 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -22.879 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -344.977891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.977891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.250613 (E_RNA) where: Base-Base interactions energy: -219.748 where: short stacking energy: -106.845 Base-Backbone interact. energy: 0.564 local terms energy: -126.066188 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -21.720 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: 169 Temperature: 0.900000 Total energy: -633.781601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.781601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.318696 (E_RNA) where: Base-Base interactions energy: -448.013 where: short stacking energy: -192.727 Base-Backbone interact. energy: -1.815 local terms energy: -184.491433 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -625.915483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.915483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.221976 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -193.635 Base-Backbone interact. energy: -0.624 local terms energy: -194.146548 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -608.635142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.635142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671968 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -185.736 Base-Backbone interact. energy: 1.022 local terms energy: -173.086334 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -594.960307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040015 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -195.055 Base-Backbone interact. energy: -0.470 local terms energy: -172.899889 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -591.686368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710482 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.634 local terms energy: -176.364803 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -490.423997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.742986 (E_RNA) where: Base-Base interactions energy: -338.910 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.615 local terms energy: -151.217991 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -38.548 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -574.432532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497215 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -183.575 Base-Backbone interact. energy: -0.323 local terms energy: -170.397636 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -53.364 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: 169 Temperature: 1.250000 Total energy: -527.978872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.978872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775908 (E_RNA) where: Base-Base interactions energy: -368.752 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.855 local terms energy: -159.169003 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -52.245 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -335.953139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.953139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.152075 (E_RNA) where: Base-Base interactions energy: -207.544 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.452 local terms energy: -128.155844 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -329.536556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.536556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.034896 (E_RNA) where: Base-Base interactions energy: -204.802 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.376 local terms energy: -124.856666 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -26.577 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -631.451587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.451587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.451587 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -197.244 Base-Backbone interact. energy: -0.415 local terms energy: -190.732397 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 0.950000 Total energy: -621.572592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.572592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.625111 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -193.965 Base-Backbone interact. energy: -0.587 local terms energy: -183.279600 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -54.342 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -601.010426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086033 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -194.168 Base-Backbone interact. energy: -1.093 local terms energy: -184.123965 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -55.344 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: 170 Temperature: 1.050000 Total energy: -617.337443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.337443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.392610 (E_RNA) where: Base-Base interactions energy: -434.290 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.201 local terms energy: -182.901475 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -54.251 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -594.725962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725962 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -182.783 Base-Backbone interact. energy: -0.180 local terms energy: -179.907920 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.150000 Total energy: -500.116802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.116802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.246798 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -169.219 Base-Backbone interact. energy: -1.127 local terms energy: -144.668879 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.774 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -556.752958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870410 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.071 local terms energy: -171.002315 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -50.635 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -451.246657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.246657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.643150 (E_RNA) where: Base-Base interactions energy: -315.337 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.404 local terms energy: -135.902760 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -41.941 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: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -322.153188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.153188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.658875 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -93.965 Base-Backbone interact. energy: 3.029 local terms energy: -112.276867 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -320.232217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.232217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.572466 (E_RNA) where: Base-Base interactions energy: -201.552 where: short stacking energy: -99.196 Base-Backbone interact. energy: 3.575 local terms energy: -122.596061 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -21.807 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -641.021204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.021204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.227512 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -189.166 Base-Backbone interact. energy: 0.180 local terms energy: -200.674361 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -624.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.755945 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -196.509 Base-Backbone interact. energy: 0.741 local terms energy: -180.412415 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -56.234 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -608.683141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.956180 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -179.747 Base-Backbone interact. energy: -0.569 local terms energy: -179.664095 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -47.831 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -603.744525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106466 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -185.988 Base-Backbone interact. energy: 3.710 local terms energy: -189.783893 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -51.063 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -588.505608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527380 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -179.164 Base-Backbone interact. energy: -1.053 local terms energy: -172.601847 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -504.185256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.258962 (E_RNA) where: Base-Base interactions energy: -348.080 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.355 local terms energy: -155.823527 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -40.470 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -554.007326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.119049 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.242 local terms energy: -157.143534 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -50.241 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -416.867490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.867490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.298918 (E_RNA) where: Base-Base interactions energy: -288.332 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.391 local terms energy: -128.576098 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -28.143 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -348.100320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.100320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.179172 (E_RNA) where: Base-Base interactions energy: -223.728 where: short stacking energy: -105.857 Base-Backbone interact. energy: -0.031 local terms energy: -124.420193 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -22.273 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -343.465086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.465086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.332627 (E_RNA) where: Base-Base interactions energy: -223.983 where: short stacking energy: -122.554 Base-Backbone interact. energy: 0.013 local terms energy: -120.362378 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -625.462233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.462233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.504057 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -191.441 Base-Backbone interact. energy: -0.375 local terms energy: -188.604789 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -54.558 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: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -623.781835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.781835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.879303 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -196.166 Base-Backbone interact. energy: -0.942 local terms energy: -185.974502 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -617.068338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.068338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.121076 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -184.006 Base-Backbone interact. energy: -0.605 local terms energy: -172.720715 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -52.034 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -596.171707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237015 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -194.371 Base-Backbone interact. energy: -0.009 local terms energy: -180.039437 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -581.933854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281386 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.755 local terms energy: -178.596899 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -46.759 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -494.499998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.499998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.709648 (E_RNA) where: Base-Base interactions energy: -348.019 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.431 local terms energy: -146.260195 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -543.101788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.333356 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.597 local terms energy: -155.131025 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -388.453537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.453537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.454000 (E_RNA) where: Base-Base interactions energy: -246.754 where: short stacking energy: -107.181 Base-Backbone interact. energy: -0.943 local terms energy: -140.756965 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.300000 Total energy: -327.051047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.051047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.127865 (E_RNA) where: Base-Base interactions energy: -204.626 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.303 local terms energy: -122.198673 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -312.009534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.009534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.468276 (E_RNA) where: Base-Base interactions energy: -201.203 where: short stacking energy: -100.298 Base-Backbone interact. energy: -1.569 local terms energy: -109.696540 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -17.491 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -631.322977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.322977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.528784 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -193.997 Base-Backbone interact. energy: -1.088 local terms energy: -194.095026 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -645.916491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.916491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.943552 (E_RNA) where: Base-Base interactions energy: -447.419 where: short stacking energy: -198.982 Base-Backbone interact. energy: -1.017 local terms energy: -197.508004 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -608.752772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.179324 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -190.995 Base-Backbone interact. energy: -0.015 local terms energy: -177.150214 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -53.855 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -606.610486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.610486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.737845 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -192.410 Base-Backbone interact. energy: -0.330 local terms energy: -175.271274 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -57.145 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -587.578487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.578487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578487 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -177.386 Base-Backbone interact. energy: -0.241 local terms energy: -183.546737 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.150000 Total energy: -562.527391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554732 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.261 local terms energy: -163.245597 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.221 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: 173 Temperature: 1.200000 Total energy: -477.067969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.067969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.301060 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.699 local terms energy: -143.762259 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.838 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -367.920559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.920559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.441688 (E_RNA) where: Base-Base interactions energy: -236.241 where: short stacking energy: -121.185 Base-Backbone interact. energy: 0.853 local terms energy: -133.053612 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -25.288 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -352.342158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.342158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.896904 (E_RNA) where: Base-Base interactions energy: -243.879 where: short stacking energy: -135.207 Base-Backbone interact. energy: 1.226 local terms energy: -110.244089 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -30.347 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -319.501939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.501939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.544125 (E_RNA) where: Base-Base interactions energy: -194.085 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.319 local terms energy: -126.140795 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -632.593118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.593118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.617416 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -197.362 Base-Backbone interact. energy: -1.161 local terms energy: -191.222295 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -621.342510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.342510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.362847 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -196.028 Base-Backbone interact. energy: -0.408 local terms energy: -176.855492 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.865 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -612.471676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.471676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.582873 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -184.697 Base-Backbone interact. energy: -1.307 local terms energy: -179.154796 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -51.742 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -597.480229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541582 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -191.146 Base-Backbone interact. energy: -0.042 local terms energy: -176.201281 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -56.153 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -571.750488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889153 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -178.076 Base-Backbone interact. energy: -1.544 local terms energy: -162.217286 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -572.419106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.546807 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -177.984 Base-Backbone interact. energy: -0.095 local terms energy: -162.589486 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -487.597677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.597677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.910809 (E_RNA) where: Base-Base interactions energy: -337.879 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.124 local terms energy: -149.907299 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -409.958333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.958333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.277946 (E_RNA) where: Base-Base interactions energy: -269.588 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.755 local terms energy: -139.934687 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -28.025 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -357.014798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.014798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.331004 (E_RNA) where: Base-Base interactions energy: -231.077 where: short stacking energy: -126.475 Base-Backbone interact. energy: 0.345 local terms energy: -126.598846 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -32.463 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -324.777840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.777840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.149242 (E_RNA) where: Base-Base interactions energy: -189.920 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.245 local terms energy: -134.984292 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -23.247 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -634.707835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.707835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.755211 (E_RNA) where: Base-Base interactions energy: -445.680 where: short stacking energy: -190.745 Base-Backbone interact. energy: -1.161 local terms energy: -187.913754 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -624.431561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.431561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.433377 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -192.345 Base-Backbone interact. energy: -1.152 local terms energy: -183.472984 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -628.888096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.888096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.937881 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -190.797 Base-Backbone interact. energy: -0.014 local terms energy: -179.961026 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -54.662 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -581.700131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.788780 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.036 local terms energy: -176.029542 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -54.655 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -589.562524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619446 (E_RNA) where: Base-Base interactions energy: -420.115 where: short stacking energy: -194.723 Base-Backbone interact. energy: -0.028 local terms energy: -169.476604 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -57.419 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -579.394209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608768 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -182.841 Base-Backbone interact. energy: -0.106 local terms energy: -181.310150 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -53.852 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: 175 Temperature: 1.200000 Total energy: -487.359124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.359124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.761487 (E_RNA) where: Base-Base interactions energy: -337.524 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.495 local terms energy: -149.742252 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -38.385 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -418.231729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.231729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.609262 (E_RNA) where: Base-Base interactions energy: -282.909 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.889 local terms energy: -134.810994 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -28.250 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -372.340257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.340257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.451373 (E_RNA) where: Base-Base interactions energy: -231.255 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.276 local terms energy: -140.920162 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -305.851121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.851121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.164999 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.237 local terms energy: -105.620298 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -18.046 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -640.642633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.642633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.735891 (E_RNA) where: Base-Base interactions energy: -443.704 where: short stacking energy: -197.535 Base-Backbone interact. energy: -0.613 local terms energy: -196.418881 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -52.430 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: 176 Temperature: 0.950000 Total energy: -613.831112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.932113 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -178.901 Base-Backbone interact. energy: 0.777 local terms energy: -191.218932 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -53.700 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: 176 Temperature: 1.000000 Total energy: -618.082618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.082618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.085879 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -182.870 Base-Backbone interact. energy: -0.821 local terms energy: -180.426226 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -611.889835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.889835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909390 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -191.084 Base-Backbone interact. energy: -0.067 local terms energy: -187.843283 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -53.950 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -583.665837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745496 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -181.582 Base-Backbone interact. energy: 1.735 local terms energy: -173.418656 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -54.398 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -593.568724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751116 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -179.665 Base-Backbone interact. energy: -0.621 local terms energy: -173.673935 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -50.239 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: 176 Temperature: 1.200000 Total energy: -477.546933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.546933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.894073 (E_RNA) where: Base-Base interactions energy: -319.359 where: short stacking energy: -135.317 Base-Backbone interact. energy: -1.532 local terms energy: -157.002367 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.509 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -422.435172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.435172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.655234 (E_RNA) where: Base-Base interactions energy: -280.418 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.333 local terms energy: -141.904133 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -363.549491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.549491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.943195 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.501 local terms energy: -134.239862 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -31.818 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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -332.151337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.151337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.211821 (E_RNA) where: Base-Base interactions energy: -230.473 where: short stacking energy: -87.564 Base-Backbone interact. energy: -0.896 local terms energy: -100.842919 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -15.619 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -630.588915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.588915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.711166 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -195.329 Base-Backbone interact. energy: -1.580 local terms energy: -184.628265 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -55.485 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -626.365509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.365509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.382444 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -198.857 Base-Backbone interact. energy: -0.951 local terms energy: -185.253600 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -53.304 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: 177 Temperature: 1.000000 Total energy: -618.596229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.596229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.651434 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -187.278 Base-Backbone interact. energy: -0.119 local terms energy: -179.350026 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.009068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048572 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -185.105 Base-Backbone interact. energy: -0.016 local terms energy: -166.175847 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -607.823087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.823087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934273 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -181.747 Base-Backbone interact. energy: -0.461 local terms energy: -176.581549 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -48.402 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -579.481272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630327 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -175.007 Base-Backbone interact. energy: 0.309 local terms energy: -161.962940 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.454 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: 177 Temperature: 1.200000 Total energy: -484.065952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.065952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.074650 (E_RNA) where: Base-Base interactions energy: -343.962 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.758 local terms energy: -139.353826 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -408.705905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.705905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.296383 (E_RNA) where: Base-Base interactions energy: -266.991 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.880 local terms energy: -141.425144 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -27.336 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -332.364469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.364469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.515507 (E_RNA) where: Base-Base interactions energy: -213.409 where: short stacking energy: -101.778 Base-Backbone interact. energy: -0.241 local terms energy: -118.865918 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -21.116 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -334.724335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.724335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.025195 (E_RNA) where: Base-Base interactions energy: -217.161 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.515 local terms energy: -117.349533 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -20.585 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -641.351002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.351002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.456625 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -205.372 Base-Backbone interact. energy: -1.112 local terms energy: -190.513687 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -55.637 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -623.147431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.147431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.147431 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -193.923 Base-Backbone interact. energy: -0.598 local terms energy: -189.636990 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -608.696307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.730820 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -193.967 Base-Backbone interact. energy: -0.024 local terms energy: -176.927366 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -54.149 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -579.645856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.645856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782542 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -188.242 Base-Backbone interact. energy: -0.074 local terms energy: -165.541951 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -54.735 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -595.920107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.920107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322586 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -182.663 Base-Backbone interact. energy: -0.404 local terms energy: -170.094412 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -559.666889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.994909 (E_RNA) where: Base-Base interactions energy: -393.590 where: short stacking energy: -182.961 Base-Backbone interact. energy: -1.991 local terms energy: -164.414208 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.231 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: 178 Temperature: 1.200000 Total energy: -466.264015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.264015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.299484 (E_RNA) where: Base-Base interactions energy: -327.417 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.775 local terms energy: -138.107615 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -35.115 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -411.683780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.683780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.763024 (E_RNA) where: Base-Base interactions energy: -285.561 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.318 local terms energy: -125.884462 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -27.899 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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -337.624496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.624496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.892327 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -102.140 Base-Backbone interact. energy: -0.072 local terms energy: -126.224676 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -330.560180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.560180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.819489 (E_RNA) where: Base-Base interactions energy: -216.104 where: short stacking energy: -124.323 Base-Backbone interact. energy: -0.122 local terms energy: -114.593398 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -629.657155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.657155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.657155 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -192.282 Base-Backbone interact. energy: 0.942 local terms energy: -182.928061 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 0.950000 Total energy: -616.409534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.409534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.447459 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -189.203 Base-Backbone interact. energy: -0.181 local terms energy: -180.618696 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -619.830285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.830285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.864222 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -195.492 Base-Backbone interact. energy: -0.239 local terms energy: -184.230176 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -53.380 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -608.844776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.956520 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -186.442 Base-Backbone interact. energy: 0.029 local terms energy: -185.068287 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -50.560 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -581.940061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.940061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162307 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -182.390 Base-Backbone interact. energy: -0.249 local terms energy: -160.411386 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.736 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -563.155922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.250897 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.119 local terms energy: -169.445400 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.233 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -474.522618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.522618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.524134 (E_RNA) where: Base-Base interactions energy: -324.304 where: short stacking energy: -129.471 Base-Backbone interact. energy: -1.461 local terms energy: -148.758811 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -36.749 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -394.536843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.536843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.405493 (E_RNA) where: Base-Base interactions energy: -261.712 where: short stacking energy: -133.584 Base-Backbone interact. energy: -0.664 local terms energy: -133.028908 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -346.385269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.385269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582420 (E_RNA) where: Base-Base interactions energy: -229.461 where: short stacking energy: -103.675 Base-Backbone interact. energy: -0.058 local terms energy: -117.064085 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -301.957758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.957758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.299001 (E_RNA) where: Base-Base interactions energy: -190.191 where: short stacking energy: -103.093 Base-Backbone interact. energy: -0.439 local terms energy: -111.668604 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -636.162810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.162810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.211421 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -200.407 Base-Backbone interact. energy: 0.503 local terms energy: -189.017594 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -630.227623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.227623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.271898 (E_RNA) where: Base-Base interactions energy: -447.761 where: short stacking energy: -193.657 Base-Backbone interact. energy: -0.280 local terms energy: -182.231143 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -609.056244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.056244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.116457 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -193.419 Base-Backbone interact. energy: -0.045 local terms energy: -179.388890 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -601.984094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.984094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097907 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -190.778 Base-Backbone interact. energy: -0.031 local terms energy: -174.198825 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -55.060 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: 180 Temperature: 1.100000 Total energy: -589.346245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369114 (E_RNA) where: Base-Base interactions energy: -408.418 where: short stacking energy: -177.194 Base-Backbone interact. energy: -1.851 local terms energy: -179.100295 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -50.747 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: 180 Temperature: 1.150000 Total energy: -556.972075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.972075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081835 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -173.528 Base-Backbone interact. energy: -1.043 local terms energy: -165.316261 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.343 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: 180 Temperature: 1.200000 Total energy: -484.612149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.612149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.727329 (E_RNA) where: Base-Base interactions energy: -340.042 where: short stacking energy: -156.156 Base-Backbone interact. energy: 0.027 local terms energy: -144.712301 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -407.164088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.164088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.747491 (E_RNA) where: Base-Base interactions energy: -273.290 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.198 local terms energy: -134.259494 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -27.869 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -350.064865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.064865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.233474 (E_RNA) where: Base-Base interactions energy: -235.672 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.349 local terms energy: -114.212963 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -22.537 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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -306.721486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.721486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.570254 (E_RNA) where: Base-Base interactions energy: -201.344 where: short stacking energy: -101.466 Base-Backbone interact. energy: 0.702 local terms energy: -106.927570 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -629.844570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.844570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.957255 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -195.167 Base-Backbone interact. energy: 0.470 local terms energy: -192.642122 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -56.223 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -621.652171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.652171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.797683 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -193.048 Base-Backbone interact. energy: -0.174 local terms energy: -185.407519 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -54.887 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -618.859551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.859551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.225753 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -194.675 Base-Backbone interact. energy: -0.845 local terms energy: -183.824876 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -56.702 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -600.190271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646927 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -183.947 Base-Backbone interact. energy: -0.611 local terms energy: -181.867130 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -588.418310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526378 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -184.335 Base-Backbone interact. energy: 0.788 local terms energy: -170.439370 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -52.365 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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -546.850209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913693 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.618 local terms energy: -166.252215 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -44.819 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -476.754262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.754262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.873271 (E_RNA) where: Base-Base interactions energy: -340.564 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.131 local terms energy: -136.178051 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -399.263620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.263620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.293011 (E_RNA) where: Base-Base interactions energy: -269.710 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.898 local terms energy: -128.684499 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -31.672 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -342.560115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.560115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.673193 (E_RNA) where: Base-Base interactions energy: -218.355 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.165 local terms energy: -124.152964 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -311.313840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.313840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.578417 (E_RNA) where: Base-Base interactions energy: -193.681 where: short stacking energy: -95.805 Base-Backbone interact. energy: -0.258 local terms energy: -117.638874 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -15.678 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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -637.884071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.884071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.898711 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -202.028 Base-Backbone interact. energy: -0.661 local terms energy: -193.262926 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -620.599511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.599511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.732920 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -195.007 Base-Backbone interact. energy: -0.016 local terms energy: -181.536676 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -49.718 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: 182 Temperature: 1.000000 Total energy: -622.494174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.494174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.853612 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -194.918 Base-Backbone interact. energy: -0.817 local terms energy: -188.378189 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -608.397478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551410 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -193.072 Base-Backbone interact. energy: -0.164 local terms energy: -179.089107 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -55.754 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -585.036213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073134 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -188.174 Base-Backbone interact. energy: -0.405 local terms energy: -170.368893 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -52.792 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -565.500396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.500396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.630732 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -181.640 Base-Backbone interact. energy: -1.290 local terms energy: -164.720735 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -49.358 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -461.734229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.734229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.819930 (E_RNA) where: Base-Base interactions energy: -316.196 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.177 local terms energy: -145.446733 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -31.054 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: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -412.578000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.578000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.098259 (E_RNA) where: Base-Base interactions energy: -273.073 where: short stacking energy: -124.682 Base-Backbone interact. energy: 0.845 local terms energy: -140.869476 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -315.632294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.632294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.714899 (E_RNA) where: Base-Base interactions energy: -192.848 where: short stacking energy: -101.689 Base-Backbone interact. energy: 0.166 local terms energy: -123.033319 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -303.415832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.415832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.572178 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -107.065 Base-Backbone interact. energy: 1.519 local terms energy: -112.395860 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -13.698 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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -621.242804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.242804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.286621 (E_RNA) where: Base-Base interactions energy: -447.218 where: short stacking energy: -195.184 Base-Backbone interact. energy: -0.837 local terms energy: -173.231115 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -52.254 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: 183 Temperature: 0.950000 Total energy: -616.275910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.275910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.287532 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -188.978 Base-Backbone interact. energy: 0.661 local terms energy: -191.926860 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -614.292231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.292231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.743537 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -196.811 Base-Backbone interact. energy: -0.892 local terms energy: -183.036173 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -52.080 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -604.538556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.538556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894242 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -197.203 Base-Backbone interact. energy: -0.136 local terms energy: -180.921802 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -52.919 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -592.770772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140550 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -185.715 Base-Backbone interact. energy: -0.726 local terms energy: -177.302796 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -551.039768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.039768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361158 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.245 local terms energy: -173.287029 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -52.165 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -473.899919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.899919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.987103 (E_RNA) where: Base-Base interactions energy: -326.838 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.003 local terms energy: -147.146347 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.261 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -320.551176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.551176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.781141 (E_RNA) where: Base-Base interactions energy: -203.618 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.321 local terms energy: -116.842496 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -24.659 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: 183 Temperature: 1.300000 Total energy: -413.393064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.393064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.797526 (E_RNA) where: Base-Base interactions energy: -286.338 where: short stacking energy: -126.692 Base-Backbone interact. energy: -1.343 local terms energy: -126.116344 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -28.916 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: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -302.895918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.895918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.116278 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -82.594 Base-Backbone interact. energy: -0.628 local terms energy: -109.328284 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -11.959 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: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -625.743409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.743409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.372117 (E_RNA) where: Base-Base interactions energy: -446.163 where: short stacking energy: -192.045 Base-Backbone interact. energy: -0.914 local terms energy: -179.295762 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -613.315660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.315660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.418562 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -191.869 Base-Backbone interact. energy: -0.010 local terms energy: -178.673327 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -607.973165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.973165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.357800 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -197.459 Base-Backbone interact. energy: -1.255 local terms energy: -182.450216 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -56.720 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -608.100374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154104 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -188.438 Base-Backbone interact. energy: -0.022 local terms energy: -181.566223 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -57.472 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: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -586.350387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.379584 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -182.980 Base-Backbone interact. energy: 0.355 local terms energy: -177.175814 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -47.181 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -559.746247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.958958 (E_RNA) where: Base-Base interactions energy: -380.322 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.507 local terms energy: -179.129434 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -489.747403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.747403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845141 (E_RNA) where: Base-Base interactions energy: -342.045 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.275 local terms energy: -147.525205 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -340.434899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.434899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.733892 (E_RNA) where: Base-Base interactions energy: -226.430 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.955 local terms energy: -113.349349 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -326.299283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.299283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.356381 (E_RNA) where: Base-Base interactions energy: -204.156 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.187 local terms energy: -122.013946 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -379.429511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.429511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.941841 (E_RNA) where: Base-Base interactions energy: -240.621 where: short stacking energy: -125.519 Base-Backbone interact. energy: 0.092 local terms energy: -139.412396 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -634.576936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.576936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.576993 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -193.951 Base-Backbone interact. energy: -0.013 local terms energy: -189.148448 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 0.950000 Total energy: -622.885185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.885185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.979278 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -189.484 Base-Backbone interact. energy: -0.732 local terms energy: -195.356008 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -55.901 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: 185 Temperature: 1.000000 Total energy: -599.321543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.321543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.321543 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.668 local terms energy: -175.078408 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: -0.000 (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: 185 Temperature: 1.050000 Total energy: -604.827501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.028718 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -187.731 Base-Backbone interact. energy: -0.102 local terms energy: -178.265844 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.855 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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -586.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228108 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.019 local terms energy: -167.997416 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.074 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -558.624333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693686 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.334 local terms energy: -180.791403 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -49.109 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: 185 Temperature: 1.200000 Total energy: -522.393749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.393749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.469829 (E_RNA) where: Base-Base interactions energy: -347.552 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.192 local terms energy: -174.725650 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -45.012 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -333.782261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.782261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.798179 (E_RNA) where: Base-Base interactions energy: -217.020 where: short stacking energy: -101.011 Base-Backbone interact. energy: -0.635 local terms energy: -116.142824 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -328.855357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.855357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.009247 (E_RNA) where: Base-Base interactions energy: -200.482 where: short stacking energy: -103.728 Base-Backbone interact. energy: 2.078 local terms energy: -130.605035 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -27.171 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -367.090101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.090101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414817 (E_RNA) where: Base-Base interactions energy: -242.590 where: short stacking energy: -116.068 Base-Backbone interact. energy: 1.592 local terms energy: -126.416229 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -27.791 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -634.451403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.451403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.662671 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -196.772 Base-Backbone interact. energy: 0.749 local terms energy: -198.920753 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -623.539124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.539124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.560566 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -189.048 Base-Backbone interact. energy: -0.832 local terms energy: -182.245039 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -49.674 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -611.568821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570240 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -185.613 Base-Backbone interact. energy: -0.670 local terms energy: -179.880409 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -581.898238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031409 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -189.101 Base-Backbone interact. energy: -0.053 local terms energy: -174.448340 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -51.901 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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -615.868900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.868900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.962382 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -184.217 Base-Backbone interact. energy: -0.012 local terms energy: -184.396593 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -53.701 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -555.866924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.912468 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -182.692 Base-Backbone interact. energy: -0.395 local terms energy: -159.297799 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -500.131542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.131542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.275860 (E_RNA) where: Base-Base interactions energy: -334.509 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.256 local terms energy: -165.510782 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -366.410826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.410826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.762544 (E_RNA) where: Base-Base interactions energy: -228.908 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.930 local terms energy: -136.925101 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -414.172077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.172077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.199280 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.086 local terms energy: -113.760283 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -25.602 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -322.018588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.018588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.086036 (E_RNA) where: Base-Base interactions energy: -199.617 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.294 local terms energy: -122.174909 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -16.514 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -634.234689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.234689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.343899 (E_RNA) where: Base-Base interactions energy: -450.450 where: short stacking energy: -198.735 Base-Backbone interact. energy: -0.143 local terms energy: -183.750772 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -53.384 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -622.060634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.060634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.184190 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -191.658 Base-Backbone interact. energy: -0.528 local terms energy: -189.154009 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -609.319352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.319352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382854 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -187.821 Base-Backbone interact. energy: -0.044 local terms energy: -180.753478 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -49.336 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -598.092467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171978 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -183.619 Base-Backbone interact. energy: -0.135 local terms energy: -174.294843 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -50.714 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -582.351278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.426512 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.210 local terms energy: -174.619544 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -560.186090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.186090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445536 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -188.168 Base-Backbone interact. energy: 0.968 local terms energy: -162.910489 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -518.641508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.641508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.860319 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.061 local terms energy: -166.608529 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -423.387725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.387725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.471835 (E_RNA) where: Base-Base interactions energy: -274.529 where: short stacking energy: -123.986 Base-Backbone interact. energy: -0.548 local terms energy: -148.395448 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -372.006487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.006487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.209346 (E_RNA) where: Base-Base interactions energy: -238.911 where: short stacking energy: -111.906 Base-Backbone interact. energy: -1.146 local terms energy: -132.152413 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -28.355 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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -324.591991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.793881 (E_RNA) where: Base-Base interactions energy: -209.399 where: short stacking energy: -86.754 Base-Backbone interact. energy: 3.802 local terms energy: -119.196416 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -14.123 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: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -640.711275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.711275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.770830 (E_RNA) where: Base-Base interactions energy: -457.610 where: short stacking energy: -203.849 Base-Backbone interact. energy: -0.012 local terms energy: -183.149167 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -625.354795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.354795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.476302 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -197.226 Base-Backbone interact. energy: -0.003 local terms energy: -184.206770 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -56.228 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -609.002922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.002922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135081 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -184.080 Base-Backbone interact. energy: -0.734 local terms energy: -183.804318 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.580 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -608.580212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.649146 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -190.182 Base-Backbone interact. energy: -0.116 local terms energy: -173.912478 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -54.564 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -593.231970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.231970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305351 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -187.782 Base-Backbone interact. energy: -0.607 local terms energy: -181.193525 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -565.699820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.699820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775988 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -179.227 Base-Backbone interact. energy: -0.703 local terms energy: -171.611331 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -49.171 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -448.183943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.183943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656989 (E_RNA) where: Base-Base interactions energy: -303.187 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.095 local terms energy: -145.375471 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -458.323030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.323030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.456286 (E_RNA) where: Base-Base interactions energy: -307.385 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.634 local terms energy: -150.437661 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -359.680131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.680131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.116539 (E_RNA) where: Base-Base interactions energy: -215.525 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.036 local terms energy: -144.555726 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -310.420912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.420912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.495452 (E_RNA) where: Base-Base interactions energy: -193.860 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.571 local terms energy: -116.064263 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -19.597 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -627.432308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.432308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.642581 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -195.024 Base-Backbone interact. energy: -0.993 local terms energy: -182.668848 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -627.977099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.977099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.121007 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -192.677 Base-Backbone interact. energy: -0.293 local terms energy: -193.844918 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -56.336 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -613.045578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.045578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.159798 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -190.208 Base-Backbone interact. energy: -0.262 local terms energy: -183.911459 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -54.553 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -602.865529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.865529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203441 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -188.355 Base-Backbone interact. energy: -0.222 local terms energy: -174.597727 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.838 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -588.396727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.396727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422084 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -183.326 Base-Backbone interact. energy: -1.031 local terms energy: -173.326053 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -50.383 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -559.444460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770774 (E_RNA) where: Base-Base interactions energy: -396.531 where: short stacking energy: -184.932 Base-Backbone interact. energy: -1.141 local terms energy: -162.098432 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -52.588 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -448.881290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.881290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.004454 (E_RNA) where: Base-Base interactions energy: -310.557 where: short stacking energy: -131.611 Base-Backbone interact. energy: -0.262 local terms energy: -138.185694 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -477.169713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.169713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.214079 (E_RNA) where: Base-Base interactions energy: -322.858 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.055 local terms energy: -154.300601 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -324.454861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.454861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.938195 (E_RNA) where: Base-Base interactions energy: -207.365 where: short stacking energy: -107.799 Base-Backbone interact. energy: 0.473 local terms energy: -118.046027 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -23.926 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -330.109307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.109307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.404414 (E_RNA) where: Base-Base interactions energy: -200.636 where: short stacking energy: -104.618 Base-Backbone interact. energy: -1.122 local terms energy: -128.645873 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -24.133 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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -626.849104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.849104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.928110 (E_RNA) where: Base-Base interactions energy: -434.504 where: short stacking energy: -185.310 Base-Backbone interact. energy: -0.136 local terms energy: -192.288111 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -53.998 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -620.958541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.958541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.082826 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -193.892 Base-Backbone interact. energy: -0.842 local terms energy: -186.706229 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -621.842218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.842218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.029029 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -190.139 Base-Backbone interact. energy: -0.242 local terms energy: -183.959900 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -53.534 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: 190 Temperature: 1.050000 Total energy: -609.951110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.186520 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -185.981 Base-Backbone interact. energy: -0.116 local terms energy: -180.065109 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -50.549 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -587.244532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297079 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -191.447 Base-Backbone interact. energy: -0.551 local terms energy: -161.908993 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -50.575 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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -564.906966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053413 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -181.267 Base-Backbone interact. energy: -0.134 local terms energy: -155.702871 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.679 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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -454.132002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.132002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.356137 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.655 local terms energy: -151.954550 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -446.172653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.172653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.549319 (E_RNA) where: Base-Base interactions energy: -292.071 where: short stacking energy: -143.246 Base-Backbone interact. energy: -1.150 local terms energy: -153.328181 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -397.357190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.357190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.468767 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -122.229 Base-Backbone interact. energy: 0.179 local terms energy: -131.880784 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -27.908 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -314.252034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.252034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.486057 (E_RNA) where: Base-Base interactions energy: -191.586 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.472 local terms energy: -123.428338 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -626.584761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.584761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.614695 (E_RNA) where: Base-Base interactions energy: -445.509 where: short stacking energy: -186.802 Base-Backbone interact. energy: -0.278 local terms energy: -180.827549 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -50.324 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -621.913941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.913941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.183549 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -199.840 Base-Backbone interact. energy: -1.000 local terms energy: -185.448154 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -614.543496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.543496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.880994 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -190.180 Base-Backbone interact. energy: 0.877 local terms energy: -184.161655 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -602.646204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.646204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969332 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -192.215 Base-Backbone interact. energy: -1.499 local terms energy: -168.377706 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -53.368 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -602.272566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.272566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452632 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -189.299 Base-Backbone interact. energy: -0.072 local terms energy: -178.195313 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -53.524 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -583.161094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.180995 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -175.775 Base-Backbone interact. energy: -0.423 local terms energy: -171.088765 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.391 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: 191 Temperature: 1.200000 Total energy: -490.236276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.236276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.421874 (E_RNA) where: Base-Base interactions energy: -335.133 where: short stacking energy: -151.372 Base-Backbone interact. energy: 1.566 local terms energy: -156.854441 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -401.012840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.012840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.294082 (E_RNA) where: Base-Base interactions energy: -253.751 where: short stacking energy: -107.098 Base-Backbone interact. energy: -1.396 local terms energy: -146.147267 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -24.566 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: 191 Temperature: 1.300000 Total energy: -416.882181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.882181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.514625 (E_RNA) where: Base-Base interactions energy: -290.942 where: short stacking energy: -128.467 Base-Backbone interact. energy: -1.775 local terms energy: -124.797306 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -34.130 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -320.844769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.844769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.674141 (E_RNA) where: Base-Base interactions energy: -204.548 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.586 local terms energy: -116.540715 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -632.937649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.937649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.019488 (E_RNA) where: Base-Base interactions energy: -454.190 where: short stacking energy: -195.556 Base-Backbone interact. energy: -1.006 local terms energy: -177.824082 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.278 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: 192 Temperature: 0.950000 Total energy: -621.985668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.985668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.032445 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -188.819 Base-Backbone interact. energy: -0.333 local terms energy: -186.326543 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -53.792 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -601.752884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890215 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -181.217 Base-Backbone interact. energy: -0.243 local terms energy: -187.324723 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -52.106 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -607.617418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.617418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.798243 (E_RNA) where: Base-Base interactions energy: -431.290 where: short stacking energy: -190.891 Base-Backbone interact. energy: -0.120 local terms energy: -176.388879 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -52.980 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: 192 Temperature: 1.100000 Total energy: -600.978985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.020213 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.603 local terms energy: -174.204619 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -582.515941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.729588 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -183.419 Base-Backbone interact. energy: -0.075 local terms energy: -175.226067 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -501.103483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.103483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.116508 (E_RNA) where: Base-Base interactions energy: -342.429 where: short stacking energy: -144.500 Base-Backbone interact. energy: -1.555 local terms energy: -157.132192 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -44.424 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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -337.248490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.248490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.612137 (E_RNA) where: Base-Base interactions energy: -217.018 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.900 local terms energy: -119.693951 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -23.308 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -400.629734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.629734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.145502 (E_RNA) where: Base-Base interactions energy: -276.411 where: short stacking energy: -106.796 Base-Backbone interact. energy: -0.034 local terms energy: -124.700766 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -347.381830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.381830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.558174 (E_RNA) where: Base-Base interactions energy: -236.382 where: short stacking energy: -112.683 Base-Backbone interact. energy: -0.675 local terms energy: -110.500667 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -30.352 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -635.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.417469 (E_RNA) where: Base-Base interactions energy: -453.702 where: short stacking energy: -194.467 Base-Backbone interact. energy: -0.515 local terms energy: -181.200207 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -57.074 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -624.555693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.555693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.559483 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -196.147 Base-Backbone interact. energy: -0.266 local terms energy: -188.420071 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -622.321189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.321189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.325444 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -194.647 Base-Backbone interact. energy: -0.591 local terms energy: -175.075459 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -577.740444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821281 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -180.181 Base-Backbone interact. energy: -0.512 local terms energy: -176.158176 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -48.802 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -587.546848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579989 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -185.264 Base-Backbone interact. energy: -0.028 local terms energy: -171.118458 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -565.387953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632858 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -183.944 Base-Backbone interact. energy: -0.309 local terms energy: -163.638456 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.809 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: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -500.766570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.766570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.808770 (E_RNA) where: Base-Base interactions energy: -341.493 where: short stacking energy: -154.329 Base-Backbone interact. energy: 1.740 local terms energy: -161.055538 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -407.242084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.242084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.350049 (E_RNA) where: Base-Base interactions energy: -283.215 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.576 local terms energy: -123.558401 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -24.975 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -348.194141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.194141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.620827 (E_RNA) where: Base-Base interactions energy: -214.380 where: short stacking energy: -121.891 Base-Backbone interact. energy: 5.052 local terms energy: -139.292304 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -29.349 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -370.589876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.589876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.629883 (E_RNA) where: Base-Base interactions energy: -242.728 where: short stacking energy: -105.343 Base-Backbone interact. energy: 0.898 local terms energy: -128.800200 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -21.018 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: 194 Temperature: 0.900000 Total energy: -628.572211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.572211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.143727 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -189.195 Base-Backbone interact. energy: -0.469 local terms energy: -194.337100 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -617.362979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.362979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.381745 (E_RNA) where: Base-Base interactions energy: -436.418 where: short stacking energy: -195.516 Base-Backbone interact. energy: -0.004 local terms energy: -180.959658 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -615.919248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.919248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.966141 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -183.609 Base-Backbone interact. energy: -0.377 local terms energy: -189.591070 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -55.611 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: 194 Temperature: 1.050000 Total energy: -596.187562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198481 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -180.703 Base-Backbone interact. energy: -0.342 local terms energy: -178.864639 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -583.805900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.334815 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -177.810 Base-Backbone interact. energy: -0.016 local terms energy: -182.074402 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -578.643036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043676 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -183.291 Base-Backbone interact. energy: -0.139 local terms energy: -169.570232 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -50.944 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -516.406978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.520725 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.032 local terms energy: -148.495116 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -46.426 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -416.239211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.239211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.398562 (E_RNA) where: Base-Base interactions energy: -283.858 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.352 local terms energy: -132.188930 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -28.012 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -372.195085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.195085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.607590 (E_RNA) where: Base-Base interactions energy: -260.729 where: short stacking energy: -126.731 Base-Backbone interact. energy: -0.048 local terms energy: -111.830580 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -346.345884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.345884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.557615 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -103.213 Base-Backbone interact. energy: 0.199 local terms energy: -136.501459 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -25.822 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -624.767449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.767449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.806444 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -184.278 Base-Backbone interact. energy: -1.186 local terms energy: -184.236513 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -55.164 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -617.124761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.124761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.131483 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -192.244 Base-Backbone interact. energy: -0.009 local terms energy: -182.480103 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -55.539 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -601.006638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041939 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -196.930 Base-Backbone interact. energy: -0.047 local terms energy: -174.074036 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -53.513 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -598.234999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.234999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498219 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -185.241 Base-Backbone interact. energy: -0.819 local terms energy: -178.589734 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -53.991 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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -600.993630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126764 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -186.530 Base-Backbone interact. energy: -1.070 local terms energy: -168.929384 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.605 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -573.544691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224927 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -183.265 Base-Backbone interact. energy: -0.353 local terms energy: -158.535969 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -484.063815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.063815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.198803 (E_RNA) where: Base-Base interactions energy: -340.411 where: short stacking energy: -153.114 Base-Backbone interact. energy: 0.468 local terms energy: -144.255790 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -38.743 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: 195 Temperature: 1.250000 Total energy: -427.296075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.296075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.335945 (E_RNA) where: Base-Base interactions energy: -299.550 where: short stacking energy: -133.029 Base-Backbone interact. energy: -2.331 local terms energy: -125.454610 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -445.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.039431 (E_RNA) where: Base-Base interactions energy: -301.228 where: short stacking energy: -122.953 Base-Backbone interact. energy: 0.175 local terms energy: -143.986517 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -33.932 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -335.603513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.603513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.874346 (E_RNA) where: Base-Base interactions energy: -214.631 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.128 local terms energy: -121.115542 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -21.594 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -630.756142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.806040 (E_RNA) where: Base-Base interactions energy: -447.251 where: short stacking energy: -192.912 Base-Backbone interact. energy: 0.163 local terms energy: -183.718166 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -618.493654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.493654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.577475 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.077 local terms energy: -183.538088 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -53.660 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -610.460719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618611 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -189.781 Base-Backbone interact. energy: -1.145 local terms energy: -180.942294 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -593.695768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725523 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -181.121 Base-Backbone interact. energy: -0.251 local terms energy: -182.254410 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.185 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -573.222869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453469 (E_RNA) where: Base-Base interactions energy: -401.017 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.915 local terms energy: -171.521787 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -574.105948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222386 (E_RNA) where: Base-Base interactions energy: -410.322 where: short stacking energy: -180.215 Base-Backbone interact. energy: -0.082 local terms energy: -163.817935 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.682 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: 196 Temperature: 1.200000 Total energy: -441.471313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.471313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.567220 (E_RNA) where: Base-Base interactions energy: -300.888 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.721 local terms energy: -139.958168 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -494.610484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879025 (E_RNA) where: Base-Base interactions energy: -337.549 where: short stacking energy: -149.313 Base-Backbone interact. energy: -1.039 local terms energy: -156.290848 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -42.616 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: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -354.541105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.541105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.551865 (E_RNA) where: Base-Base interactions energy: -225.088 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.223 local terms energy: -129.240453 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -26.622 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -375.822389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.822389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.039084 (E_RNA) where: Base-Base interactions energy: -259.286 where: short stacking energy: -101.285 Base-Backbone interact. energy: -0.910 local terms energy: -115.843354 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -16.604 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -634.650248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.650248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.823365 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -189.816 Base-Backbone interact. energy: -0.214 local terms energy: -188.626617 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -49.576 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -620.319221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.319221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.346580 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -196.809 Base-Backbone interact. energy: -1.594 local terms energy: -181.638765 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -627.200204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.200204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.330996 (E_RNA) where: Base-Base interactions energy: -445.578 where: short stacking energy: -196.760 Base-Backbone interact. energy: -0.125 local terms energy: -181.628403 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -590.461525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562542 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -183.028 Base-Backbone interact. energy: -0.329 local terms energy: -169.059144 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -48.770 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -578.416081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750229 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.214 local terms energy: -167.536497 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -587.103019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168677 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -177.281 Base-Backbone interact. energy: 1.861 local terms energy: -170.200947 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.729 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: 197 Temperature: 1.200000 Total energy: -441.629835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.629835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.673752 (E_RNA) where: Base-Base interactions energy: -296.343 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.238 local terms energy: -145.092974 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -31.350 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -480.612949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.612949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654673 (E_RNA) where: Base-Base interactions energy: -333.994 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.979 local terms energy: -145.681209 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -333.634598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.634598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.824437 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -110.501 Base-Backbone interact. energy: 0.244 local terms energy: -137.433707 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -20.937 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -382.630520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.630520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.959676 (E_RNA) where: Base-Base interactions energy: -259.940 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.640 local terms energy: -122.380324 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -28.947 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -623.814855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.814855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.118276 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -192.075 Base-Backbone interact. energy: -1.538 local terms energy: -184.238900 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -56.718 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -618.492185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.492185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.704964 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -201.893 Base-Backbone interact. energy: -1.783 local terms energy: -177.423481 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.436 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -615.610435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.610435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.650879 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -189.188 Base-Backbone interact. energy: -0.484 local terms energy: -183.149929 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -52.699 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: 198 Temperature: 1.050000 Total energy: -607.440562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452396 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -187.177 Base-Backbone interact. energy: 0.385 local terms energy: -177.039359 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -49.221 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -587.446916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779522 (E_RNA) where: Base-Base interactions energy: -403.168 where: short stacking energy: -177.839 Base-Backbone interact. energy: -0.869 local terms energy: -183.743080 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -580.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513017 (E_RNA) where: Base-Base interactions energy: -403.786 where: short stacking energy: -181.261 Base-Backbone interact. energy: -1.058 local terms energy: -175.668852 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -52.292 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: 198 Temperature: 1.200000 Total energy: -476.608733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.895497 (E_RNA) where: Base-Base interactions energy: -325.130 where: short stacking energy: -160.263 Base-Backbone interact. energy: -1.510 local terms energy: -150.255296 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -437.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.919467 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -143.553 Base-Backbone interact. energy: 2.684 local terms energy: -158.642906 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -35.889 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -343.854431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.854431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.463056 (E_RNA) where: Base-Base interactions energy: -224.237 where: short stacking energy: -105.775 Base-Backbone interact. energy: -1.596 local terms energy: -118.629998 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -298.945138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.945138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.205805 (E_RNA) where: Base-Base interactions energy: -191.684 where: short stacking energy: -85.637 Base-Backbone interact. energy: -1.117 local terms energy: -106.404690 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -20.155 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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -621.263830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.263830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.280279 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -187.458 Base-Backbone interact. energy: -0.376 local terms energy: -187.713658 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -55.223 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -631.355692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.355692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.612951 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -198.995 Base-Backbone interact. energy: 0.473 local terms energy: -196.464168 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -604.912158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.912158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288699 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -197.467 Base-Backbone interact. energy: -0.681 local terms energy: -172.747260 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -49.034 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -601.801512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821526 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -190.630 Base-Backbone interact. energy: -1.727 local terms energy: -169.979157 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -53.504 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -601.440714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580045 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -190.114 Base-Backbone interact. energy: 0.957 local terms energy: -185.600711 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -578.668638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.822815 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -184.887 Base-Backbone interact. energy: -0.130 local terms energy: -162.377259 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -48.784 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -481.710762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.710762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761346 (E_RNA) where: Base-Base interactions energy: -312.114 where: short stacking energy: -127.563 Base-Backbone interact. energy: -0.413 local terms energy: -169.234392 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -407.895549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.895549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.551929 (E_RNA) where: Base-Base interactions energy: -273.867 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.893 local terms energy: -133.792805 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -321.704949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.704949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.720023 (E_RNA) where: Base-Base interactions energy: -194.761 where: short stacking energy: -84.374 Base-Backbone interact. energy: -0.256 local terms energy: -126.702997 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -372.408252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.408252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.508498 (E_RNA) where: Base-Base interactions energy: -224.512 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.506 local terms energy: -147.490586 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -32.779 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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -629.500398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.500398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.547347 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -202.593 Base-Backbone interact. energy: -0.087 local terms energy: -192.283283 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -615.116815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.116815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.227571 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -189.617 Base-Backbone interact. energy: -0.090 local terms energy: -189.020284 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -604.895719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.895719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.030233 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -197.383 Base-Backbone interact. energy: -0.260 local terms energy: -169.812072 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.287 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: 200 Temperature: 1.050000 Total energy: -604.407426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.489984 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -194.228 Base-Backbone interact. energy: -0.087 local terms energy: -177.593545 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -593.784253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113441 (E_RNA) where: Base-Base interactions energy: -417.051 where: short stacking energy: -180.827 Base-Backbone interact. energy: -0.246 local terms energy: -176.816067 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -53.629 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -562.167528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509829 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -174.850 Base-Backbone interact. energy: 1.031 local terms energy: -168.230993 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -425.065754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.065754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.234657 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.340 local terms energy: -152.786353 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -38.051 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -483.048208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.048208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.139904 (E_RNA) where: Base-Base interactions energy: -337.837 where: short stacking energy: -150.903 Base-Backbone interact. energy: -1.515 local terms energy: -143.787935 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -38.131 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -310.073893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.073893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.450439 (E_RNA) where: Base-Base interactions energy: -185.364 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.743 local terms energy: -124.343112 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -295.377701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.377701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.935371 (E_RNA) where: Base-Base interactions energy: -171.364 where: short stacking energy: -78.398 Base-Backbone interact. energy: 1.135 local terms energy: -125.706088 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -14.886 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -637.652999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.652999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.655421 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -197.717 Base-Backbone interact. energy: -1.549 local terms energy: -195.646600 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -54.796 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: 201 Temperature: 0.950000 Total energy: -629.220499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.220499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.408432 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -198.371 Base-Backbone interact. energy: -0.267 local terms energy: -193.912607 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -606.030368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119721 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -186.537 Base-Backbone interact. energy: -0.364 local terms energy: -178.571416 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -597.397634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559486 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -189.496 Base-Backbone interact. energy: 1.475 local terms energy: -178.832785 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -587.933368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041892 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -187.847 Base-Backbone interact. energy: -0.095 local terms energy: -161.332133 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -51.768 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -595.459051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635062 (E_RNA) where: Base-Base interactions energy: -419.684 where: short stacking energy: -177.714 Base-Backbone interact. energy: -0.393 local terms energy: -175.558340 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -427.607973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.607973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.831578 (E_RNA) where: Base-Base interactions energy: -282.439 where: short stacking energy: -131.010 Base-Backbone interact. energy: -1.137 local terms energy: -144.255001 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -469.788898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.788898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.861095 (E_RNA) where: Base-Base interactions energy: -320.286 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.189 local terms energy: -149.385605 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -337.264783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.264783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.405783 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -115.024 Base-Backbone interact. energy: -0.065 local terms energy: -128.694401 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -26.636 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: 201 Temperature: 1.350000 Total energy: -288.399202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.399202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.443044 (E_RNA) where: Base-Base interactions energy: -167.368 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.327 local terms energy: -120.748770 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -635.781928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.781928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.909720 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -199.874 Base-Backbone interact. energy: -0.886 local terms energy: -194.230607 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -56.395 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -621.945992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.945992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.945992 (E_RNA) where: Base-Base interactions energy: -441.140 where: short stacking energy: -194.123 Base-Backbone interact. energy: -0.524 local terms energy: -180.281789 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.000 (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: 202 Temperature: 1.000000 Total energy: -603.884099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.218252 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -191.577 Base-Backbone interact. energy: -0.315 local terms energy: -183.782205 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -590.400514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514414 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -181.751 Base-Backbone interact. energy: -0.593 local terms energy: -164.452522 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.506 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -600.105110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.203191 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -188.974 Base-Backbone interact. energy: -0.623 local terms energy: -177.293849 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -571.727062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.727062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739361 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.015 local terms energy: -160.386109 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -51.306 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -474.941482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.941482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.489916 (E_RNA) where: Base-Base interactions energy: -328.315 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.112 local terms energy: -147.063666 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -39.643 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -423.638531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.638531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.890415 (E_RNA) where: Base-Base interactions energy: -279.133 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.038 local terms energy: -144.719251 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -334.594528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.594528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.099156 (E_RNA) where: Base-Base interactions energy: -206.631 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.488 local terms energy: -127.981054 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -23.850 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -298.601326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.601326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.988464 (E_RNA) where: Base-Base interactions energy: -176.376 where: short stacking energy: -95.470 Base-Backbone interact. energy: 4.193 local terms energy: -126.805355 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -18.602 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -626.857558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.857558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.959355 (E_RNA) where: Base-Base interactions energy: -449.963 where: short stacking energy: -194.607 Base-Backbone interact. energy: -0.014 local terms energy: -176.981713 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -628.830157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.830157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.939511 (E_RNA) where: Base-Base interactions energy: -450.000 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.144 local terms energy: -178.795874 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.817 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -610.402759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.444458 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -193.087 Base-Backbone interact. energy: -0.005 local terms energy: -179.579839 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -594.630688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.630688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670645 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -193.529 Base-Backbone interact. energy: -0.431 local terms energy: -167.094176 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -53.290 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -573.556954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.556954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.774232 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.234 local terms energy: -174.273768 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.926 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -574.764194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.984862 (E_RNA) where: Base-Base interactions energy: -405.872 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.021 local terms energy: -169.091785 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.845 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: 203 Temperature: 1.200000 Total energy: -489.660050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.868776 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.550 local terms energy: -140.333068 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -41.143 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: 203 Temperature: 1.250000 Total energy: -394.402025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.402025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.418245 (E_RNA) where: Base-Base interactions energy: -251.936 where: short stacking energy: -128.836 Base-Backbone interact. energy: -0.379 local terms energy: -142.103481 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -313.175145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.175145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.464225 (E_RNA) where: Base-Base interactions energy: -202.359 where: short stacking energy: -106.562 Base-Backbone interact. energy: 1.829 local terms energy: -112.933865 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -295.147632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.147632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.413884 (E_RNA) where: Base-Base interactions energy: -182.686 where: short stacking energy: -89.908 Base-Backbone interact. energy: 1.374 local terms energy: -114.101591 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -13.932 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -621.916692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.916692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.966341 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -192.465 Base-Backbone interact. energy: -0.251 local terms energy: -177.499120 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -626.315124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.315124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.711783 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -192.225 Base-Backbone interact. energy: -0.001 local terms energy: -183.058816 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -54.385 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -612.463329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.463329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.478936 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -193.762 Base-Backbone interact. energy: -0.461 local terms energy: -178.497524 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -54.445 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -608.750480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824035 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.044 local terms energy: -174.630155 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -592.365200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582462 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -191.485 Base-Backbone interact. energy: -0.445 local terms energy: -176.268917 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -52.259 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: 204 Temperature: 1.150000 Total energy: -600.796985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.925999 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -187.430 Base-Backbone interact. energy: -1.405 local terms energy: -183.070431 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -491.536205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.582595 (E_RNA) where: Base-Base interactions energy: -348.058 where: short stacking energy: -148.399 Base-Backbone interact. energy: -1.416 local terms energy: -142.108606 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -46.246 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: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -407.591342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.591342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.029958 (E_RNA) where: Base-Base interactions energy: -278.257 where: short stacking energy: -136.346 Base-Backbone interact. energy: -0.092 local terms energy: -129.680432 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -315.744479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.744479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.816357 (E_RNA) where: Base-Base interactions energy: -194.244 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.494 local terms energy: -121.078445 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -22.713 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -296.965028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.965028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.999880 (E_RNA) where: Base-Base interactions energy: -189.293 where: short stacking energy: -94.237 Base-Backbone interact. energy: -0.465 local terms energy: -107.241883 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -15.460 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -626.362166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.362166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.658912 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -200.557 Base-Backbone interact. energy: -0.998 local terms energy: -183.549549 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -617.791841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.791841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.820941 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -192.857 Base-Backbone interact. energy: -1.404 local terms energy: -188.818724 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -54.348 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -614.027069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.027069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.073820 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -185.079 Base-Backbone interact. energy: 0.258 local terms energy: -179.023256 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.757 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -595.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190531 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -191.000 Base-Backbone interact. energy: 0.349 local terms energy: -168.894624 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -56.407 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -610.275216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.275216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409863 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -187.194 Base-Backbone interact. energy: -0.573 local terms energy: -185.304417 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -54.685 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -575.776698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888889 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -181.770 Base-Backbone interact. energy: -0.800 local terms energy: -176.909683 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -53.264 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -488.473821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487693 (E_RNA) where: Base-Base interactions energy: -342.982 where: short stacking energy: -163.463 Base-Backbone interact. energy: -1.553 local terms energy: -143.953084 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -45.502 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -406.377658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.377658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.581381 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -132.419 Base-Backbone interact. energy: -0.098 local terms energy: -141.397527 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.266 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -334.603237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.603237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.861204 (E_RNA) where: Base-Base interactions energy: -223.888 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.958 local terms energy: -110.014687 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -21.167 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -329.784729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.784729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.919358 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -98.266 Base-Backbone interact. energy: 1.164 local terms energy: -108.383793 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -16.105 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -626.398155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.398155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.609118 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -194.434 Base-Backbone interact. energy: -0.628 local terms energy: -181.247056 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -629.746678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.746678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.746678 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -198.391 Base-Backbone interact. energy: -0.670 local terms energy: -182.848893 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.000000 Total energy: -610.531720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607890 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -192.382 Base-Backbone interact. energy: -0.063 local terms energy: -180.715936 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -56.545 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: 206 Temperature: 1.050000 Total energy: -614.763542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.763542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.781000 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -183.932 Base-Backbone interact. energy: -0.385 local terms energy: -185.167357 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -588.063820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132670 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -194.468 Base-Backbone interact. energy: -0.063 local terms energy: -168.921511 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -52.529 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -568.167200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355624 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -188.694 Base-Backbone interact. energy: -0.562 local terms energy: -157.917508 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.879 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -469.969403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.969403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131688 (E_RNA) where: Base-Base interactions energy: -320.627 where: short stacking energy: -146.650 Base-Backbone interact. energy: 1.247 local terms energy: -150.751681 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -42.180 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -381.924676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.263105 (E_RNA) where: Base-Base interactions energy: -252.295 where: short stacking energy: -103.019 Base-Backbone interact. energy: -0.473 local terms energy: -129.494826 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -16.817 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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -337.811720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.811720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.088810 (E_RNA) where: Base-Base interactions energy: -203.696 where: short stacking energy: -112.211 Base-Backbone interact. energy: -0.989 local terms energy: -133.403588 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -26.370 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -320.294624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.294624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.475201 (E_RNA) where: Base-Base interactions energy: -216.097 where: short stacking energy: -99.227 Base-Backbone interact. energy: -0.174 local terms energy: -104.204246 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -626.104151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.104151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.353505 (E_RNA) where: Base-Base interactions energy: -445.198 where: short stacking energy: -197.200 Base-Backbone interact. energy: -0.046 local terms energy: -181.109659 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -53.489 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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -621.357946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.357946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.672093 (E_RNA) where: Base-Base interactions energy: -446.253 where: short stacking energy: -200.894 Base-Backbone interact. energy: -0.048 local terms energy: -175.370805 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -614.235560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.235560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367830 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -184.479 Base-Backbone interact. energy: -0.377 local terms energy: -183.452633 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.832 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -616.695191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.695191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.703310 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -196.518 Base-Backbone interact. energy: -0.192 local terms energy: -172.788679 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -53.251 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: 207 Temperature: 1.100000 Total energy: -601.598182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.598182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.881822 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -184.949 Base-Backbone interact. energy: -0.750 local terms energy: -176.093664 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -573.340892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.340892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.355320 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.251 local terms energy: -161.159279 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.113 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -471.935998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.935998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.134756 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.040 local terms energy: -162.837380 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -38.857 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -332.838103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.838103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.239149 (E_RNA) where: Base-Base interactions energy: -201.529 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.467 local terms energy: -131.242866 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -23.495 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -388.272809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.635088 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.733 local terms energy: -125.023569 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -26.061 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -314.416275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.416275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.439543 (E_RNA) where: Base-Base interactions energy: -192.178 where: short stacking energy: -93.153 Base-Backbone interact. energy: -0.501 local terms energy: -121.760620 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -625.207470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.207470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.216012 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.842 local terms energy: -187.061961 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -625.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.489348 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -200.235 Base-Backbone interact. energy: -0.400 local terms energy: -191.575950 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -54.438 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: 208 Temperature: 1.000000 Total energy: -620.381701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.381701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.430480 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -193.354 Base-Backbone interact. energy: -0.412 local terms energy: -184.959385 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -56.502 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: 208 Temperature: 1.050000 Total energy: -606.168099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.168099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228928 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -190.668 Base-Backbone interact. energy: -1.400 local terms energy: -179.453293 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -51.786 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -596.287865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.287865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379120 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -179.439 Base-Backbone interact. energy: -0.487 local terms energy: -173.718966 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -54.791 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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -559.680903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.864196 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.986 local terms energy: -163.053151 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -47.911 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -350.609256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.609256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.696343 (E_RNA) where: Base-Base interactions energy: -210.712 where: short stacking energy: -119.894 Base-Backbone interact. energy: -0.109 local terms energy: -139.875511 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -26.972 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: 208 Temperature: 1.250000 Total energy: -477.103923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.268589 (E_RNA) where: Base-Base interactions energy: -326.838 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.690 local terms energy: -149.740715 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -43.434 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -393.762157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.762157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.404402 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -128.001 Base-Backbone interact. energy: -1.969 local terms energy: -137.454673 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -26.978 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: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -309.328763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.328763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.547804 (E_RNA) where: Base-Base interactions energy: -213.195 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.228 local terms energy: -96.124758 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -16.846 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -632.914281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.914281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.987361 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -192.560 Base-Backbone interact. energy: -1.960 local terms energy: -196.514664 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -53.485 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -618.210012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.210012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.246282 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -184.645 Base-Backbone interact. energy: -0.067 local terms energy: -188.218704 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -51.461 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: 209 Temperature: 1.000000 Total energy: -616.615358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.761286 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -188.990 Base-Backbone interact. energy: -0.461 local terms energy: -185.710937 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -604.688677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813464 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -195.747 Base-Backbone interact. energy: 0.729 local terms energy: -171.793410 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -594.778659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961713 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -188.510 Base-Backbone interact. energy: -0.016 local terms energy: -174.853953 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -55.234 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -575.698124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703977 (E_RNA) where: Base-Base interactions energy: -405.500 where: short stacking energy: -168.949 Base-Backbone interact. energy: 0.058 local terms energy: -170.261836 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -363.377570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.377570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.670061 (E_RNA) where: Base-Base interactions energy: -222.706 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.058 local terms energy: -140.905318 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -32.489 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -483.169312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.169312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.191916 (E_RNA) where: Base-Base interactions energy: -342.981 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.590 local terms energy: -139.620663 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -45.916 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -390.366953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.366953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.381886 (E_RNA) where: Base-Base interactions energy: -278.289 where: short stacking energy: -107.558 Base-Backbone interact. energy: -0.611 local terms energy: -111.482330 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -309.723315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.723315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.862951 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -93.250 Base-Backbone interact. energy: -0.240 local terms energy: -111.444597 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -634.134822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.134822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.144192 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -196.955 Base-Backbone interact. energy: 0.096 local terms energy: -190.630702 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -52.889 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -628.864746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.864746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.989771 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -195.964 Base-Backbone interact. energy: -0.046 local terms energy: -186.364469 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -55.602 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -614.115222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.115222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.199998 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -184.880 Base-Backbone interact. energy: -0.581 local terms energy: -177.728493 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -57.110 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -602.894203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.894203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.344522 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -186.623 Base-Backbone interact. energy: -0.514 local terms energy: -177.961556 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -595.734680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944537 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -183.068 Base-Backbone interact. energy: -1.246 local terms energy: -171.690400 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -54.309 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -584.017018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.357758 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -181.788 Base-Backbone interact. energy: -0.086 local terms energy: -169.755645 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -501.539998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.539998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.684282 (E_RNA) where: Base-Base interactions energy: -340.617 where: short stacking energy: -149.154 Base-Backbone interact. energy: 0.857 local terms energy: -161.924706 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -40.472 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: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -339.124176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.594272 (E_RNA) where: Base-Base interactions energy: -213.870 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.765 local terms energy: -124.959565 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -21.425 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: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -412.669129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.669129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.902262 (E_RNA) where: Base-Base interactions energy: -266.688 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.209 local terms energy: -146.005888 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -36.643 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: 210 Temperature: 1.350000 Total energy: -289.025427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.025427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.534573 (E_RNA) where: Base-Base interactions energy: -179.564 where: short stacking energy: -86.369 Base-Backbone interact. energy: -0.698 local terms energy: -109.272472 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -7.495 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: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -626.419822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.419822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.441385 (E_RNA) where: Base-Base interactions energy: -445.371 where: short stacking energy: -197.228 Base-Backbone interact. energy: -0.304 local terms energy: -180.766421 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -623.739662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.739662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.753532 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -201.856 Base-Backbone interact. energy: 1.592 local terms energy: -182.672789 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -608.076966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.076966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.323311 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -190.098 Base-Backbone interact. energy: -0.316 local terms energy: -178.909035 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -604.385471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.385471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514209 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -191.716 Base-Backbone interact. energy: -0.155 local terms energy: -172.238685 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -54.109 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: 211 Temperature: 1.100000 Total energy: -592.149562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.198257 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -178.398 Base-Backbone interact. energy: -0.226 local terms energy: -178.489740 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.689 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -577.966228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149956 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -182.995 Base-Backbone interact. energy: -0.003 local terms energy: -172.348167 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -53.970 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -492.406289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.406289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.880358 (E_RNA) where: Base-Base interactions energy: -344.077 where: short stacking energy: -169.185 Base-Backbone interact. energy: 1.939 local terms energy: -150.743109 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -426.318003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.318003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.408650 (E_RNA) where: Base-Base interactions energy: -292.643 where: short stacking energy: -133.980 Base-Backbone interact. energy: 0.299 local terms energy: -134.064216 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -313.794028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.794028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.093015 (E_RNA) where: Base-Base interactions energy: -193.983 where: short stacking energy: -108.761 Base-Backbone interact. energy: -0.901 local terms energy: -119.208746 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -313.311425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.311425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.619012 (E_RNA) where: Base-Base interactions energy: -195.930 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.145 local terms energy: -117.543687 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -21.281 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -647.149298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.149298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.434700 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -203.610 Base-Backbone interact. energy: -0.005 local terms energy: -199.218847 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -623.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.494766 (E_RNA) where: Base-Base interactions energy: -448.248 where: short stacking energy: -196.336 Base-Backbone interact. energy: -0.654 local terms energy: -174.592448 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -596.506425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.506425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536943 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -188.675 Base-Backbone interact. energy: -1.115 local terms energy: -170.178904 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.774 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -597.832884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996216 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -181.861 Base-Backbone interact. energy: -0.866 local terms energy: -173.749897 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -595.415212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465321 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -183.394 Base-Backbone interact. energy: -0.046 local terms energy: -185.610287 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -584.691815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850106 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.065 local terms energy: -173.945004 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -52.288 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: 212 Temperature: 1.200000 Total energy: -490.077417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.077417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301433 (E_RNA) where: Base-Base interactions energy: -340.464 where: short stacking energy: -155.747 Base-Backbone interact. energy: -1.818 local terms energy: -148.019200 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -449.890891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.890891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.928415 (E_RNA) where: Base-Base interactions energy: -310.432 where: short stacking energy: -124.782 Base-Backbone interact. energy: -1.554 local terms energy: -137.941926 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -33.494 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -327.590663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.590663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.249242 (E_RNA) where: Base-Base interactions energy: -202.478 where: short stacking energy: -112.808 Base-Backbone interact. energy: -0.228 local terms energy: -125.543337 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -327.256283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.505871 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -101.687 Base-Backbone interact. energy: -0.335 local terms energy: -119.316974 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -20.056 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: 213 Temperature: 0.900000 Total energy: -631.292429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.292429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.326737 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -207.488 Base-Backbone interact. energy: 0.780 local terms energy: -187.696034 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -56.882 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: 213 Temperature: 0.950000 Total energy: -611.906018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.906018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.023925 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -188.348 Base-Backbone interact. energy: -0.033 local terms energy: -185.298345 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -619.946050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.946050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.051973 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -190.733 Base-Backbone interact. energy: -0.191 local terms energy: -181.115516 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -598.994797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184296 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -187.676 Base-Backbone interact. energy: -0.679 local terms energy: -172.596644 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -55.235 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -603.647619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753698 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -183.906 Base-Backbone interact. energy: -0.061 local terms energy: -175.619995 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -587.728658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.761314 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -175.080 Base-Backbone interact. energy: -0.056 local terms energy: -168.187105 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.473 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: 213 Temperature: 1.200000 Total energy: -479.560528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.560528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.618313 (E_RNA) where: Base-Base interactions energy: -332.284 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.538 local terms energy: -146.795775 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -430.709032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.709032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.728627 (E_RNA) where: Base-Base interactions energy: -292.243 where: short stacking energy: -135.284 Base-Backbone interact. energy: -1.351 local terms energy: -137.134638 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -35.843 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -342.366907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.366907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.932543 (E_RNA) where: Base-Base interactions energy: -228.580 where: short stacking energy: -114.963 Base-Backbone interact. energy: -0.642 local terms energy: -113.710548 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -23.652 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -336.289098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.289098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.408233 (E_RNA) where: Base-Base interactions energy: -204.454 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.190 local terms energy: -131.764225 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -26.444 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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -637.638754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.638754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.678204 (E_RNA) where: Base-Base interactions energy: -459.295 where: short stacking energy: -203.290 Base-Backbone interact. energy: 3.149 local terms energy: -181.531860 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -608.057190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.057190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133535 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.583 local terms energy: -177.572871 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -609.961488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.961488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424014 (E_RNA) where: Base-Base interactions energy: -421.229 where: short stacking energy: -187.069 Base-Backbone interact. energy: -0.793 local terms energy: -188.402334 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -54.725 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -601.423280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554841 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.015 local terms energy: -185.347724 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -596.050269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072568 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -173.239 Base-Backbone interact. energy: -1.089 local terms energy: -183.571573 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -583.749682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.022410 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.578 local terms energy: -170.629172 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -52.718 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -431.468009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.468009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.579809 (E_RNA) where: Base-Base interactions energy: -293.991 where: short stacking energy: -138.703 Base-Backbone interact. energy: 0.006 local terms energy: -137.595562 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -31.153 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -477.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.150047 (E_RNA) where: Base-Base interactions energy: -327.829 where: short stacking energy: -139.068 Base-Backbone interact. energy: -1.852 local terms energy: -147.469078 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.238 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -371.348672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.348672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.642724 (E_RNA) where: Base-Base interactions energy: -244.546 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.402 local terms energy: -126.694694 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -20.460 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -326.208920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.208920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.243659 (E_RNA) where: Base-Base interactions energy: -210.271 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.210 local terms energy: -115.762219 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -23.968 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -635.302956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.302956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.311202 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -198.231 Base-Backbone interact. energy: -0.052 local terms energy: -189.568680 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -56.115 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -624.928533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.928533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.962662 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -196.665 Base-Backbone interact. energy: -0.919 local terms energy: -188.467360 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -55.577 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: 215 Temperature: 1.000000 Total energy: -596.902073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090879 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -188.276 Base-Backbone interact. energy: -0.752 local terms energy: -176.530603 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -57.167 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -605.447025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.447025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.991062 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -194.183 Base-Backbone interact. energy: 0.601 local terms energy: -171.028338 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -595.971808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077702 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.007 local terms energy: -181.768380 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -576.701749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830286 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.817 local terms energy: -178.382396 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -54.783 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -420.981940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.981940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.180741 (E_RNA) where: Base-Base interactions energy: -281.699 where: short stacking energy: -131.043 Base-Backbone interact. energy: -0.125 local terms energy: -139.357283 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -31.588 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -472.410698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.410698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.559916 (E_RNA) where: Base-Base interactions energy: -332.855 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.664 local terms energy: -139.040781 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -346.797980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.797980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.854214 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -100.083 Base-Backbone interact. energy: 1.020 local terms energy: -124.727573 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -299.372241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.372241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.608852 (E_RNA) where: Base-Base interactions energy: -183.911 where: short stacking energy: -91.171 Base-Backbone interact. energy: -0.931 local terms energy: -114.767033 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -3.778 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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -633.600807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.600807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.602751 (E_RNA) where: Base-Base interactions energy: -451.415 where: short stacking energy: -197.416 Base-Backbone interact. energy: -0.744 local terms energy: -181.443876 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -55.657 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: 216 Temperature: 0.950000 Total energy: -636.710016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.710016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.835362 (E_RNA) where: Base-Base interactions energy: -446.842 where: short stacking energy: -189.470 Base-Backbone interact. energy: -0.009 local terms energy: -189.984743 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -52.693 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: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -612.261603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.261603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.349641 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -193.368 Base-Backbone interact. energy: -0.017 local terms energy: -171.736949 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -591.365588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793832 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -187.329 Base-Backbone interact. energy: -1.028 local terms energy: -176.308298 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -601.133787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.133787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.154852 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -189.318 Base-Backbone interact. energy: -0.457 local terms energy: -166.743789 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -572.283854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.283854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338646 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -173.174 Base-Backbone interact. energy: -1.187 local terms energy: -161.548903 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.877 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -475.696485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.049491 (E_RNA) where: Base-Base interactions energy: -326.324 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.111 local terms energy: -149.615401 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -36.905 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -393.752983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.752983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.985000 (E_RNA) where: Base-Base interactions energy: -257.383 where: short stacking energy: -128.916 Base-Backbone interact. energy: 0.954 local terms energy: -137.556267 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -32.637 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -312.040725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.040725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.315749 (E_RNA) where: Base-Base interactions energy: -190.939 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.637 local terms energy: -120.739864 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -13.291 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -341.183124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.183124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.183124 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.715 local terms energy: -134.207727 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: -0.000 (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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -631.969569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.969569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.013545 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -195.471 Base-Backbone interact. energy: -0.006 local terms energy: -190.990510 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -625.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.252495 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -198.613 Base-Backbone interact. energy: -1.521 local terms energy: -185.337580 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -52.463 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -599.546049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710512 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -192.771 Base-Backbone interact. energy: -0.167 local terms energy: -171.665701 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -54.569 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -597.966032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299061 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -192.956 Base-Backbone interact. energy: 0.103 local terms energy: -159.305502 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -588.965959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972996 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.361 local terms energy: -179.660839 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -575.041241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.041241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189452 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -180.741 Base-Backbone interact. energy: -0.020 local terms energy: -166.165334 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -506.524043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.524043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.704910 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -156.630 Base-Backbone interact. energy: -1.609 local terms energy: -156.014574 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -47.082 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -358.986377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.986377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.246758 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -112.851 Base-Backbone interact. energy: -1.965 local terms energy: -129.079654 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -342.475722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.475722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868609 (E_RNA) where: Base-Base interactions energy: -214.083 where: short stacking energy: -105.534 Base-Backbone interact. energy: -0.005 local terms energy: -128.781260 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -18.249 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -316.354996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.354996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.038835 (E_RNA) where: Base-Base interactions energy: -207.461 where: short stacking energy: -105.651 Base-Backbone interact. energy: -1.607 local terms energy: -107.971203 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -627.410925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.410925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.440705 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -190.121 Base-Backbone interact. energy: -0.064 local terms energy: -192.589651 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -53.518 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -619.752221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.907249 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -196.794 Base-Backbone interact. energy: -1.335 local terms energy: -179.987062 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -52.310 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.408840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630893 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -179.877 Base-Backbone interact. energy: -0.332 local terms energy: -175.591246 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -606.039968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.049307 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -190.018 Base-Backbone interact. energy: -0.036 local terms energy: -180.606373 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -52.166 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: 218 Temperature: 1.100000 Total energy: -585.087028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.087028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143490 (E_RNA) where: Base-Base interactions energy: -413.307 where: short stacking energy: -176.329 Base-Backbone interact. energy: -0.046 local terms energy: -171.790914 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -577.905346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.984686 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.384 local terms energy: -166.431392 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -461.033894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.033894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.293586 (E_RNA) where: Base-Base interactions energy: -319.784 where: short stacking energy: -137.989 Base-Backbone interact. energy: 3.271 local terms energy: -144.780102 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -35.684 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: 218 Temperature: 1.250000 Total energy: -332.245167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.245167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.365484 (E_RNA) where: Base-Base interactions energy: -195.598 where: short stacking energy: -105.788 Base-Backbone interact. energy: -0.347 local terms energy: -136.420810 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -24.893 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -353.657892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.657892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.745801 (E_RNA) where: Base-Base interactions energy: -235.366 where: short stacking energy: -91.574 Base-Backbone interact. energy: -2.461 local terms energy: -115.917853 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -16.170 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: 218 Temperature: 1.350000 Total energy: -309.010684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.010684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.688974 (E_RNA) where: Base-Base interactions energy: -204.941 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.365 local terms energy: -104.382826 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -632.852974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.852974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.096331 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -188.436 Base-Backbone interact. energy: -0.502 local terms energy: -183.131666 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.615 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -621.994491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.994491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.644228 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -198.666 Base-Backbone interact. energy: -1.173 local terms energy: -193.256392 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -55.363 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: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -607.895107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.895107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029761 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -197.344 Base-Backbone interact. energy: -0.248 local terms energy: -177.611914 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -53.480 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: 219 Temperature: 1.050000 Total energy: -581.660939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719248 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -191.878 Base-Backbone interact. energy: -0.005 local terms energy: -161.719349 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -590.455111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.968684 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -185.663 Base-Backbone interact. energy: -0.023 local terms energy: -169.160013 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -55.623 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -586.713954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765892 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -180.225 Base-Backbone interact. energy: -0.010 local terms energy: -172.270976 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -55.460 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -452.978006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.978006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.073686 (E_RNA) where: Base-Base interactions energy: -324.888 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.646 local terms energy: -127.539700 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -334.750877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.750877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.773938 (E_RNA) where: Base-Base interactions energy: -209.111 where: short stacking energy: -120.642 Base-Backbone interact. energy: 1.373 local terms energy: -127.036639 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -24.357 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -356.730205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.237202 (E_RNA) where: Base-Base interactions energy: -221.377 where: short stacking energy: -112.380 Base-Backbone interact. energy: -0.946 local terms energy: -134.914739 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -31.345 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -329.495724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.495724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.586899 (E_RNA) where: Base-Base interactions energy: -201.347 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.439 local terms energy: -127.800619 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -19.512 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -635.166313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.166313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.255740 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -193.831 Base-Backbone interact. energy: -0.465 local terms energy: -194.965557 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -614.566314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.566314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596808 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -189.694 Base-Backbone interact. energy: -0.088 local terms energy: -185.936668 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -56.346 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -612.213402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.213402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.444352 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -191.058 Base-Backbone interact. energy: -0.052 local terms energy: -189.514276 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -607.267944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.267944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368725 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -186.650 Base-Backbone interact. energy: -0.215 local terms energy: -186.318115 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -54.261 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -597.562176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771330 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.564 local terms energy: -178.188858 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.286401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394337 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.247 local terms energy: -171.912303 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -54.261 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: 220 Temperature: 1.200000 Total energy: -487.395752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.395752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493819 (E_RNA) where: Base-Base interactions energy: -336.513 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.861 local terms energy: -150.120035 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -333.807273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.807273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.940245 (E_RNA) where: Base-Base interactions energy: -208.390 where: short stacking energy: -94.579 Base-Backbone interact. energy: -0.388 local terms energy: -125.162415 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -365.678753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.678753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.868917 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -111.214 Base-Backbone interact. energy: -1.292 local terms energy: -122.800368 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -22.492 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -319.223092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.223092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.575528 (E_RNA) where: Base-Base interactions energy: -206.985 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.749 local terms energy: -111.841728 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -19.416 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -631.227313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.227313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.227313 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -193.375 Base-Backbone interact. energy: -0.516 local terms energy: -186.979566 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -615.682141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.682141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743338 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -188.956 Base-Backbone interact. energy: -0.163 local terms energy: -180.267104 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -618.329766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.329766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.376532 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -186.050 Base-Backbone interact. energy: -0.005 local terms energy: -178.268140 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -53.280 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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -602.365027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386182 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -184.048 Base-Backbone interact. energy: -0.041 local terms energy: -183.712113 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -52.910 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -581.583278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050004 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -181.155 Base-Backbone interact. energy: -0.576 local terms energy: -184.274365 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -570.605832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744131 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.886 local terms energy: -174.683485 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -442.850692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.850692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.949194 (E_RNA) where: Base-Base interactions energy: -308.024 where: short stacking energy: -137.213 Base-Backbone interact. energy: -1.032 local terms energy: -133.893319 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -414.013365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.013365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.253251 (E_RNA) where: Base-Base interactions energy: -285.214 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.536 local terms energy: -128.503112 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -359.972836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.972836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.106406 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -108.875 Base-Backbone interact. energy: -0.900 local terms energy: -124.691843 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -308.469958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.469958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.580940 (E_RNA) where: Base-Base interactions energy: -188.146 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.586 local terms energy: -119.848572 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -642.623086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.623086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.656543 (E_RNA) where: Base-Base interactions energy: -453.950 where: short stacking energy: -195.079 Base-Backbone interact. energy: -0.026 local terms energy: -188.680453 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -52.879 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: 222 Temperature: 0.950000 Total energy: -612.858845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.858845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.044809 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -189.250 Base-Backbone interact. energy: -0.671 local terms energy: -180.806527 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -607.821392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.821392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.980903 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -193.151 Base-Backbone interact. energy: -0.679 local terms energy: -170.819960 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -612.565783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.565783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.734587 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -195.087 Base-Backbone interact. energy: -0.483 local terms energy: -173.240612 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -51.695 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -594.581484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582920 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -186.156 Base-Backbone interact. energy: -0.999 local terms energy: -176.399036 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -55.296 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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -581.748507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890122 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -185.780 Base-Backbone interact. energy: -0.024 local terms energy: -162.541311 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -458.258322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.258322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.447198 (E_RNA) where: Base-Base interactions energy: -323.225 where: short stacking energy: -144.008 Base-Backbone interact. energy: 0.631 local terms energy: -135.853238 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -451.279551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.279551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.603603 (E_RNA) where: Base-Base interactions energy: -302.617 where: short stacking energy: -135.914 Base-Backbone interact. energy: -1.660 local terms energy: -147.327025 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -38.264 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -322.966039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.966039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.154460 (E_RNA) where: Base-Base interactions energy: -194.594 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.563 local terms energy: -127.998029 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -19.637 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -305.598397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.598397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.817758 (E_RNA) where: Base-Base interactions energy: -193.912 where: short stacking energy: -99.346 Base-Backbone interact. energy: -0.217 local terms energy: -111.688574 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -639.737780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.737780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.845417 (E_RNA) where: Base-Base interactions energy: -457.534 where: short stacking energy: -195.424 Base-Backbone interact. energy: -0.005 local terms energy: -182.305520 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -622.855060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.855060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.896219 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -195.073 Base-Backbone interact. energy: -0.338 local terms energy: -195.057412 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -55.654 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -606.174382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.174382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733686 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -190.631 Base-Backbone interact. energy: -0.813 local terms energy: -191.504848 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -56.318 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: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -604.945915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.962879 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -187.323 Base-Backbone interact. energy: -0.047 local terms energy: -183.127307 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -55.471 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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -579.423011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.633559 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -173.750 Base-Backbone interact. energy: 0.637 local terms energy: -176.213257 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -47.265 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -571.073890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106880 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.235 local terms energy: -162.270764 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -451.926268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.926268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.278390 (E_RNA) where: Base-Base interactions energy: -308.206 where: short stacking energy: -143.667 Base-Backbone interact. energy: -1.683 local terms energy: -142.389378 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -439.021613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.021613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.169604 (E_RNA) where: Base-Base interactions energy: -297.651 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.274 local terms energy: -141.245082 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -36.738 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -329.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.468281 (E_RNA) where: Base-Base interactions energy: -189.070 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.317 local terms energy: -140.080681 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -307.410722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.410722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.561065 (E_RNA) where: Base-Base interactions energy: -189.340 where: short stacking energy: -97.096 Base-Backbone interact. energy: -1.786 local terms energy: -116.435779 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -632.405348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.405348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.428343 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -193.793 Base-Backbone interact. energy: -0.820 local terms energy: -186.079113 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -614.143800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.143800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.187097 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -189.682 Base-Backbone interact. energy: -2.108 local terms energy: -182.387115 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -55.883 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: 224 Temperature: 1.000000 Total energy: -597.888393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.888393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191360 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -188.962 Base-Backbone interact. energy: -0.388 local terms energy: -187.141280 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -599.551843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.551843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578159 (E_RNA) where: Base-Base interactions energy: -412.634 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.307 local terms energy: -186.636757 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -596.825020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891661 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -193.766 Base-Backbone interact. energy: -1.215 local terms energy: -171.250489 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -54.523 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -600.032383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418663 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -175.935 Base-Backbone interact. energy: -2.533 local terms energy: -171.109224 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -53.306 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: 224 Temperature: 1.200000 Total energy: -448.928446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.928446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.982494 (E_RNA) where: Base-Base interactions energy: -292.777 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.404 local terms energy: -155.802033 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -38.760 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -459.568647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.568647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.731094 (E_RNA) where: Base-Base interactions energy: -324.492 where: short stacking energy: -133.962 Base-Backbone interact. energy: 1.526 local terms energy: -136.765086 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -374.937962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.937962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.501208 (E_RNA) where: Base-Base interactions energy: -248.972 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.768 local terms energy: -125.761390 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -332.964045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.964045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175724 (E_RNA) where: Base-Base interactions energy: -209.940 where: short stacking energy: -104.318 Base-Backbone interact. energy: 1.734 local terms energy: -124.970071 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -24.548 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -628.287618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.287618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.409555 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -199.017 Base-Backbone interact. energy: -0.708 local terms energy: -185.383416 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -603.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795421 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -190.281 Base-Backbone interact. energy: -0.656 local terms energy: -177.437387 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -615.093096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.371461 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -190.773 Base-Backbone interact. energy: -0.230 local terms energy: -186.678121 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -54.624 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -596.902396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.984488 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.179 local terms energy: -163.735331 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -587.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.577761 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -178.192 Base-Backbone interact. energy: -0.245 local terms energy: -170.832050 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -576.424794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640632 (E_RNA) where: Base-Base interactions energy: -411.978 where: short stacking energy: -179.592 Base-Backbone interact. energy: -0.771 local terms energy: -163.891704 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -439.233625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.312306 (E_RNA) where: Base-Base interactions energy: -296.944 where: short stacking energy: -125.725 Base-Backbone interact. energy: -0.217 local terms energy: -142.151708 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -433.903311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.903311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.334079 (E_RNA) where: Base-Base interactions energy: -301.587 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.826 local terms energy: -131.921734 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -34.149 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -339.435285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.435285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.536241 (E_RNA) where: Base-Base interactions energy: -213.864 where: short stacking energy: -93.026 Base-Backbone interact. energy: -1.193 local terms energy: -124.479939 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -320.398663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.398663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.595670 (E_RNA) where: Base-Base interactions energy: -209.052 where: short stacking energy: -104.689 Base-Backbone interact. energy: -0.730 local terms energy: -110.813792 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -23.618 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -626.204070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.468218 (E_RNA) where: Base-Base interactions energy: -453.339 where: short stacking energy: -199.259 Base-Backbone interact. energy: -0.004 local terms energy: -173.125317 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -604.100487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.326376 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -180.955 Base-Backbone interact. energy: -0.744 local terms energy: -184.278848 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -53.445 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -633.381009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.381009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.489277 (E_RNA) where: Base-Base interactions energy: -450.414 where: short stacking energy: -192.024 Base-Backbone interact. energy: -0.483 local terms energy: -182.592150 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -53.861 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -611.034485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.034485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131229 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -185.901 Base-Backbone interact. energy: -0.328 local terms energy: -188.244330 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -586.818690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892411 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -183.484 Base-Backbone interact. energy: 2.270 local terms energy: -180.962497 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -582.353146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.353146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.369227 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.045 local terms energy: -174.378711 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.270 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -439.067165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.067165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.071032 (E_RNA) where: Base-Base interactions energy: -300.485 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.790 local terms energy: -137.796171 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.197 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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -469.263598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.263598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263598 (E_RNA) where: Base-Base interactions energy: -324.063 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.142 local terms energy: -145.058995 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: -0.000 (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: 226 Temperature: 1.300000 Total energy: -313.862200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.862200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.772639 (E_RNA) where: Base-Base interactions energy: -218.970 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.860 local terms energy: -94.943039 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -302.689710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.689710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.035568 (E_RNA) where: Base-Base interactions energy: -182.960 where: short stacking energy: -98.760 Base-Backbone interact. energy: -0.754 local terms energy: -119.321050 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -22.332 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -633.193113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.193113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.225810 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -197.600 Base-Backbone interact. energy: -0.508 local terms energy: -189.832380 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -55.872 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: 227 Temperature: 0.950000 Total energy: -619.170960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.170960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.275733 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -195.635 Base-Backbone interact. energy: -0.569 local terms energy: -187.379448 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -55.071 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -611.861423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.861423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.987224 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -189.824 Base-Backbone interact. energy: -0.314 local terms energy: -191.492001 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -57.317 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -599.500755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000806 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -187.637 Base-Backbone interact. energy: -0.651 local terms energy: -173.456993 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -51.712 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: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -590.758887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.758887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935050 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -177.856 Base-Backbone interact. energy: -0.161 local terms energy: -167.100157 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -46.090 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: 227 Temperature: 1.150000 Total energy: -587.340715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.356061 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.021 local terms energy: -176.027401 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -435.072255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.072255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.214060 (E_RNA) where: Base-Base interactions energy: -288.769 where: short stacking energy: -143.136 Base-Backbone interact. energy: -0.650 local terms energy: -145.795131 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -40.837 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: 227 Temperature: 1.250000 Total energy: -459.800341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.800341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.893224 (E_RNA) where: Base-Base interactions energy: -330.651 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.207 local terms energy: -129.034667 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -33.195 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -308.712755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.712755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.199286 (E_RNA) where: Base-Base interactions energy: -182.342 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.218 local terms energy: -126.639491 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -11.157 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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -313.473830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.473830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.934955 (E_RNA) where: Base-Base interactions energy: -190.481 where: short stacking energy: -91.282 Base-Backbone interact. energy: -0.315 local terms energy: -123.138896 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -15.832 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -628.619568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.619568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.707294 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -190.831 Base-Backbone interact. energy: -0.117 local terms energy: -194.367224 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -621.747419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.747419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.776934 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -191.634 Base-Backbone interact. energy: -1.206 local terms energy: -186.616887 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -56.655 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -600.114357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.171585 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -187.455 Base-Backbone interact. energy: -0.200 local terms energy: -180.109380 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -597.169334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344911 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -186.936 Base-Backbone interact. energy: -0.371 local terms energy: -178.923142 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -55.500 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -598.995989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164914 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -186.233 Base-Backbone interact. energy: -0.004 local terms energy: -190.908058 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -56.651 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -568.667078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.667078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724162 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -179.716 Base-Backbone interact. energy: -0.945 local terms energy: -153.796182 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -47.017 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: 228 Temperature: 1.200000 Total energy: -486.958896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.025804 (E_RNA) where: Base-Base interactions energy: -331.272 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.693 local terms energy: -155.060401 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -443.100311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.100311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.485348 (E_RNA) where: Base-Base interactions energy: -304.079 where: short stacking energy: -133.989 Base-Backbone interact. energy: 0.266 local terms energy: -139.672405 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -327.979225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.055656 (E_RNA) where: Base-Base interactions energy: -205.056 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.288 local terms energy: -122.712444 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -22.858 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: 228 Temperature: 1.350000 Total energy: -298.845607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.845607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.954252 (E_RNA) where: Base-Base interactions energy: -192.977 where: short stacking energy: -96.602 Base-Backbone interact. energy: -0.584 local terms energy: -105.393176 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -18.801 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: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -634.178570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.178570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.303049 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -200.199 Base-Backbone interact. energy: -1.434 local terms energy: -185.748697 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -632.025818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.025818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.040722 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -189.972 Base-Backbone interact. energy: -1.153 local terms energy: -190.572424 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -56.982 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -609.120604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.120604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252331 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -187.363 Base-Backbone interact. energy: 1.151 local terms energy: -184.472600 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -54.377 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -606.976927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074443 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -189.148 Base-Backbone interact. energy: 3.991 local terms energy: -183.498504 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -582.056160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296314 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -184.793 Base-Backbone interact. energy: -0.274 local terms energy: -150.741970 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.521 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -586.663805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698265 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -185.589 Base-Backbone interact. energy: 0.571 local terms energy: -168.454692 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -52.755 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -472.517469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.517469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226965 (E_RNA) where: Base-Base interactions energy: -322.742 where: short stacking energy: -149.114 Base-Backbone interact. energy: 1.578 local terms energy: -152.063091 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -457.417544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.417544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.619643 (E_RNA) where: Base-Base interactions energy: -313.559 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.392 local terms energy: -143.669195 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.150 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -329.825431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.825431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.182243 (E_RNA) where: Base-Base interactions energy: -211.202 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.072 local terms energy: -118.908321 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -358.897108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.897108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.951071 (E_RNA) where: Base-Base interactions energy: -245.936 where: short stacking energy: -99.921 Base-Backbone interact. energy: -0.334 local terms energy: -112.681134 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -19.909 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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -633.053703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.053703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.219373 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -197.857 Base-Backbone interact. energy: -0.199 local terms energy: -191.634743 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -57.982 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -621.976950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.976950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.057668 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -198.272 Base-Backbone interact. energy: -0.651 local terms energy: -177.328673 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -619.865681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.865681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.118794 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -176.164 Base-Backbone interact. energy: -0.614 local terms energy: -194.053868 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -596.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592011 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -183.299 Base-Backbone interact. energy: 1.808 local terms energy: -166.230707 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -587.955939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080980 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -182.339 Base-Backbone interact. energy: -0.862 local terms energy: -167.003456 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -573.397377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.467956 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.137 local terms energy: -164.879807 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.262 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -485.148788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.482366 (E_RNA) where: Base-Base interactions energy: -333.025 where: short stacking energy: -137.163 Base-Backbone interact. energy: 1.235 local terms energy: -153.693244 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -452.968320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.968320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.304110 (E_RNA) where: Base-Base interactions energy: -314.428 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.150 local terms energy: -138.726321 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -403.406869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.406869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.620166 (E_RNA) where: Base-Base interactions energy: -272.445 where: short stacking energy: -116.929 Base-Backbone interact. energy: 0.497 local terms energy: -131.672135 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -29.797 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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -327.821452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.821452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.078222 (E_RNA) where: Base-Base interactions energy: -205.315 where: short stacking energy: -81.283 Base-Backbone interact. energy: -0.203 local terms energy: -122.559790 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -11.621 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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -631.728584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.728584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.950767 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -196.883 Base-Backbone interact. energy: -0.821 local terms energy: -191.921069 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -52.542 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -623.671969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.671969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.722292 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -202.477 Base-Backbone interact. energy: 1.050 local terms energy: -178.343408 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -56.295 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: 231 Temperature: 1.000000 Total energy: -606.217134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.217134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.274250 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -187.288 Base-Backbone interact. energy: -0.340 local terms energy: -175.642885 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -601.014868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.094542 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -181.216 Base-Backbone interact. energy: -2.381 local terms energy: -181.373734 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -51.513 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: 231 Temperature: 1.100000 Total energy: -584.583744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100743 (E_RNA) where: Base-Base interactions energy: -414.990 where: short stacking energy: -181.695 Base-Backbone interact. energy: 0.586 local terms energy: -170.697286 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -52.489 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -556.022573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244854 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -178.799 Base-Backbone interact. energy: -0.264 local terms energy: -163.190322 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -455.039596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.039596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.152908 (E_RNA) where: Base-Base interactions energy: -317.465 where: short stacking energy: -133.787 Base-Backbone interact. energy: 1.075 local terms energy: -138.762308 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -38.715 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -452.205117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.205117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.607293 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -140.415 Base-Backbone interact. energy: 1.532 local terms energy: -134.318941 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -34.768 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: 231 Temperature: 1.300000 Total energy: -357.675900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.675900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824564 (E_RNA) where: Base-Base interactions energy: -231.201 where: short stacking energy: -104.409 Base-Backbone interact. energy: -0.075 local terms energy: -126.548481 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -337.707917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.707917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.865171 (E_RNA) where: Base-Base interactions energy: -217.590 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.867 local terms energy: -119.407774 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -19.115 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -634.992152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.992152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.216936 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -195.331 Base-Backbone interact. energy: -0.007 local terms energy: -197.177649 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -54.189 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -623.149280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.149280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.401502 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -188.662 Base-Backbone interact. energy: -0.631 local terms energy: -192.170047 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -53.296 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: 232 Temperature: 1.000000 Total energy: -613.571471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.571471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.190395 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -197.590 Base-Backbone interact. energy: -0.768 local terms energy: -184.012133 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -53.590 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -599.469975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.469975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.564546 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -181.891 Base-Backbone interact. energy: -0.065 local terms energy: -177.876542 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -52.452 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: 232 Temperature: 1.100000 Total energy: -586.561229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917492 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -175.921 Base-Backbone interact. energy: -0.610 local terms energy: -183.420499 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -50.516 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -528.600338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.034747 (E_RNA) where: Base-Base interactions energy: -367.791 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.055 local terms energy: -161.188227 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.597 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -472.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.289104 (E_RNA) where: Base-Base interactions energy: -325.008 where: short stacking energy: -141.724 Base-Backbone interact. energy: -0.888 local terms energy: -146.393127 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -38.826 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -463.318568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.318568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.582805 (E_RNA) where: Base-Base interactions energy: -316.978 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.197 local terms energy: -146.408443 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -331.810901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.810901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.028001 (E_RNA) where: Base-Base interactions energy: -217.180 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.182 local terms energy: -114.666784 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -21.186 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -301.391653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.391653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460251 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.301 local terms energy: -103.325326 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -16.527 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -626.769664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.769664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.870032 (E_RNA) where: Base-Base interactions energy: -436.606 where: short stacking energy: -188.097 Base-Backbone interact. energy: -0.225 local terms energy: -190.038876 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -622.765562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.765562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.956825 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -195.645 Base-Backbone interact. energy: -0.826 local terms energy: -186.413289 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -614.409085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.409085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.473904 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -186.430 Base-Backbone interact. energy: 0.077 local terms energy: -183.519856 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -52.195 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -599.521355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.521355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560164 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -187.324 Base-Backbone interact. energy: -0.376 local terms energy: -177.614411 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -52.339 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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -592.752987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767607 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -189.697 Base-Backbone interact. energy: 0.290 local terms energy: -163.204274 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.301 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -580.992679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249692 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.839 local terms energy: -167.539105 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -468.942322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.942322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.976705 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.439 local terms energy: -138.136139 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -35.614 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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -439.528008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.528008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.938193 (E_RNA) where: Base-Base interactions energy: -291.854 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.298 local terms energy: -147.786549 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -351.232424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.232424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.471648 (E_RNA) where: Base-Base interactions energy: -228.680 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.597 local terms energy: -122.194677 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -30.577 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -308.862130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.862130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.154037 (E_RNA) where: Base-Base interactions energy: -183.805 where: short stacking energy: -96.378 Base-Backbone interact. energy: 0.197 local terms energy: -125.546293 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -18.380 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -635.807620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.807620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.879774 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -195.918 Base-Backbone interact. energy: -0.807 local terms energy: -180.589165 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -615.686938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.686938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.794561 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -192.603 Base-Backbone interact. energy: -0.146 local terms energy: -174.995726 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -51.128 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -605.511096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.511096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511096 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.428 local terms energy: -175.313444 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 1.050000 Total energy: -604.598410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.598410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.741535 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -190.026 Base-Backbone interact. energy: -0.783 local terms energy: -178.012779 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -591.718002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145103 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -182.070 Base-Backbone interact. energy: -1.028 local terms energy: -169.612071 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -53.406 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -569.539616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.539616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555041 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -189.654 Base-Backbone interact. energy: -0.085 local terms energy: -155.068626 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -486.466696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.466696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.885249 (E_RNA) where: Base-Base interactions energy: -317.708 where: short stacking energy: -152.972 Base-Backbone interact. energy: -1.742 local terms energy: -167.435792 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -443.261570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.261570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.364798 (E_RNA) where: Base-Base interactions energy: -312.434 where: short stacking energy: -153.015 Base-Backbone interact. energy: -1.136 local terms energy: -129.794818 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -350.982568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.982568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.321017 (E_RNA) where: Base-Base interactions energy: -225.157 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.296 local terms energy: -125.867529 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -332.996256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.996256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.200047 (E_RNA) where: Base-Base interactions energy: -213.581 where: short stacking energy: -103.073 Base-Backbone interact. energy: -1.079 local terms energy: -118.539921 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -21.593 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: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -626.653467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.653467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.699137 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -193.949 Base-Backbone interact. energy: -0.684 local terms energy: -185.520234 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -612.838148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879846 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -187.200 Base-Backbone interact. energy: -0.627 local terms energy: -180.186871 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -606.647166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724911 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -187.582 Base-Backbone interact. energy: 1.451 local terms energy: -183.964930 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -601.472959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532004 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -185.105 Base-Backbone interact. energy: -0.202 local terms energy: -172.660677 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -598.434619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452777 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -189.991 Base-Backbone interact. energy: -0.345 local terms energy: -179.061737 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -585.555705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654210 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -179.568 Base-Backbone interact. energy: -0.048 local terms energy: -171.529211 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -52.741 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: 235 Temperature: 1.200000 Total energy: -475.020409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.020409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.052083 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -157.251 Base-Backbone interact. energy: -1.450 local terms energy: -143.200294 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -35.497 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -433.606238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.606238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.626388 (E_RNA) where: Base-Base interactions energy: -302.088 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.469 local terms energy: -131.069386 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -33.249 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -333.552448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.552448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.654400 (E_RNA) where: Base-Base interactions energy: -207.241 where: short stacking energy: -119.191 Base-Backbone interact. energy: -1.591 local terms energy: -124.821591 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -20.856 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -314.745006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.745006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.839681 (E_RNA) where: Base-Base interactions energy: -201.657 where: short stacking energy: -92.346 Base-Backbone interact. energy: 0.600 local terms energy: -113.782539 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -14.863 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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -625.042251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.042251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.097439 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -197.892 Base-Backbone interact. energy: 0.164 local terms energy: -193.417911 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -624.671928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.671928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.732729 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -191.042 Base-Backbone interact. energy: -0.385 local terms energy: -191.246150 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -54.169 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: 236 Temperature: 1.000000 Total energy: -599.922320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.922320 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.383 local terms energy: -180.110678 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.050000 Total energy: -617.899040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.899040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.958720 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -184.021 Base-Backbone interact. energy: -0.330 local terms energy: -181.886363 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -569.573826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602663 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.246 local terms energy: -168.413645 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -46.590 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -573.103936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210763 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -186.284 Base-Backbone interact. energy: -0.012 local terms energy: -172.022081 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -474.144698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.144698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.202803 (E_RNA) where: Base-Base interactions energy: -330.916 where: short stacking energy: -150.316 Base-Backbone interact. energy: 0.895 local terms energy: -144.181743 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -420.935793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.935793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.129926 (E_RNA) where: Base-Base interactions energy: -284.357 where: short stacking energy: -131.914 Base-Backbone interact. energy: -0.440 local terms energy: -136.333064 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -324.423469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.423469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.525543 (E_RNA) where: Base-Base interactions energy: -192.362 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.748 local terms energy: -131.415848 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -19.919 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -299.598808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.598808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.773954 (E_RNA) where: Base-Base interactions energy: -183.806 where: short stacking energy: -89.223 Base-Backbone interact. energy: 1.383 local terms energy: -117.350844 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -17.924 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -637.659844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.659844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.855276 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -200.549 Base-Backbone interact. energy: -1.852 local terms energy: -196.443166 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -58.933 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: 237 Temperature: 0.950000 Total energy: -622.271172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.271172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.343729 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -187.811 Base-Backbone interact. energy: 0.237 local terms energy: -182.848594 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -54.259 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -613.584308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.584308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.584308 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -185.850 Base-Backbone interact. energy: -0.130 local terms energy: -185.992770 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -599.971193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987756 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -193.401 Base-Backbone interact. energy: -0.006 local terms energy: -168.732452 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -52.566 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: 237 Temperature: 1.100000 Total energy: -592.579048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020801 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -200.647 Base-Backbone interact. energy: -0.699 local terms energy: -169.665618 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -51.649 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -564.399624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453270 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -172.335 Base-Backbone interact. energy: 0.603 local terms energy: -167.621933 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -472.351637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.351637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.638011 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.739 local terms energy: -146.184104 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -448.339263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.339263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.431564 (E_RNA) where: Base-Base interactions energy: -307.610 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.564 local terms energy: -140.257381 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -37.765 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -349.956154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.956154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.000183 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.045 local terms energy: -126.977533 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -18.565 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -301.516125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.516125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.638865 (E_RNA) where: Base-Base interactions energy: -188.999 where: short stacking energy: -89.043 Base-Backbone interact. energy: 0.145 local terms energy: -112.784780 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -14.951 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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -624.535427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.535427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693220 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -186.902 Base-Backbone interact. energy: -0.005 local terms energy: -188.855038 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -50.078 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -614.687180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.687180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.065019 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.505 local terms energy: -180.834084 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -617.110740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.110740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.184489 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -184.533 Base-Backbone interact. energy: -0.017 local terms energy: -184.416544 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -55.322 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -609.237239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.450339 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -186.973 Base-Backbone interact. energy: -0.007 local terms energy: -170.099097 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -51.607 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: 238 Temperature: 1.100000 Total energy: -576.649433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.670105 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -182.890 Base-Backbone interact. energy: -0.123 local terms energy: -166.639351 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -567.033561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096300 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.006 local terms energy: -159.625523 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.629 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -475.717005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.717005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.853193 (E_RNA) where: Base-Base interactions energy: -316.475 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.799 local terms energy: -158.579043 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -40.942 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -463.596014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.596014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.808412 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.106 local terms energy: -147.689159 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -44.813 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -319.309399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.309399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.489319 (E_RNA) where: Base-Base interactions energy: -202.225 where: short stacking energy: -89.863 Base-Backbone interact. energy: -1.430 local terms energy: -115.834259 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -11.331 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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -336.069948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.069948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.233843 (E_RNA) where: Base-Base interactions energy: -205.862 where: short stacking energy: -100.341 Base-Backbone interact. energy: 2.139 local terms energy: -132.510485 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -626.740487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.740487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.807316 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -200.729 Base-Backbone interact. energy: -0.282 local terms energy: -193.105109 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -611.813271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.866032 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.050 local terms energy: -191.362452 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -56.574 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: 239 Temperature: 1.000000 Total energy: -622.287011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.287011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.302770 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -197.215 Base-Backbone interact. energy: -0.030 local terms energy: -193.679691 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -55.813 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -611.996359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.996359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.076738 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -190.114 Base-Backbone interact. energy: -0.299 local terms energy: -190.627753 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -53.527 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: 239 Temperature: 1.100000 Total energy: -575.148142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.148142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154457 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.902 local terms energy: -173.895600 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -558.718849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.947180 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -174.860 Base-Backbone interact. energy: -1.870 local terms energy: -159.121317 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -48.709 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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -460.914880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.977070 (E_RNA) where: Base-Base interactions energy: -324.356 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.995 local terms energy: -135.626359 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -445.983466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.983466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.362509 (E_RNA) where: Base-Base interactions energy: -301.354 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.087 local terms energy: -144.921507 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -310.556096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.556096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.769314 (E_RNA) where: Base-Base interactions energy: -195.206 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.680 local terms energy: -114.883604 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -16.728 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -326.664198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.664198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.225284 (E_RNA) where: Base-Base interactions energy: -208.588 where: short stacking energy: -94.256 Base-Backbone interact. energy: 0.196 local terms energy: -118.833638 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -19.263 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -628.984353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.984353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.115147 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -192.944 Base-Backbone interact. energy: -1.540 local terms energy: -196.445338 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -614.262028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.262028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.399314 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -189.167 Base-Backbone interact. energy: -0.699 local terms energy: -176.696784 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.635 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: 240 Temperature: 1.000000 Total energy: -605.410481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.410481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.563911 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -195.274 Base-Backbone interact. energy: -0.413 local terms energy: -169.470331 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -596.442675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.442675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489923 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -180.993 Base-Backbone interact. energy: -1.641 local terms energy: -184.488416 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -54.562 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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.670270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738097 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -173.137 Base-Backbone interact. energy: 0.529 local terms energy: -161.359243 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.913 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: 240 Temperature: 1.150000 Total energy: -579.277746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.535187 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -184.300 Base-Backbone interact. energy: -0.455 local terms energy: -175.140242 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -468.178204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.484322 (E_RNA) where: Base-Base interactions energy: -323.682 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.029 local terms energy: -144.773291 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -468.592276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.592276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.772345 (E_RNA) where: Base-Base interactions energy: -306.320 where: short stacking energy: -134.714 Base-Backbone interact. energy: -1.295 local terms energy: -161.157124 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -40.537 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -314.651257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.651257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.736041 (E_RNA) where: Base-Base interactions energy: -193.550 where: short stacking energy: -100.347 Base-Backbone interact. energy: -0.347 local terms energy: -120.838926 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -321.884823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.884823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.702611 (E_RNA) where: Base-Base interactions energy: -196.356 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.757 local terms energy: -125.588959 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -632.252822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.252822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.290076 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -193.610 Base-Backbone interact. energy: -0.751 local terms energy: -190.624496 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -56.310 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: 241 Temperature: 0.950000 Total energy: -618.171958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.171958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253879 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -195.505 Base-Backbone interact. energy: -1.373 local terms energy: -192.808866 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -59.057 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.408199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649607 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -186.770 Base-Backbone interact. energy: -0.073 local terms energy: -178.666355 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -55.325 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -591.736696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850721 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -182.052 Base-Backbone interact. energy: -0.351 local terms energy: -182.722012 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -52.432 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: 241 Temperature: 1.100000 Total energy: -594.557061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821737 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -192.573 Base-Backbone interact. energy: 2.153 local terms energy: -175.521070 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -52.940 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: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -478.320901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.320901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.458205 (E_RNA) where: Base-Base interactions energy: -326.754 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.801 local terms energy: -150.902994 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -572.307367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.307367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351880 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.119 local terms energy: -174.460458 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -475.305809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.355436 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -153.114 Base-Backbone interact. energy: 0.331 local terms energy: -160.118340 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -39.486 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -334.352603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.352603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.472700 (E_RNA) where: Base-Base interactions energy: -209.875 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.278 local terms energy: -124.319142 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -310.651573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.651573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.834938 (E_RNA) where: Base-Base interactions energy: -183.945 where: short stacking energy: -92.778 Base-Backbone interact. energy: 1.235 local terms energy: -128.124749 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -25.297 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -626.419899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.419899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.419899 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -189.914 Base-Backbone interact. energy: -0.012 local terms energy: -188.750340 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -632.896183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.896183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.065627 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -195.923 Base-Backbone interact. energy: -0.481 local terms energy: -191.069954 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -599.323854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.323854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591041 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -185.198 Base-Backbone interact. energy: -0.339 local terms energy: -182.781834 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.825 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -602.387531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.387531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597315 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.888 local terms energy: -188.188397 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -585.438267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555011 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -183.182 Base-Backbone interact. energy: -0.621 local terms energy: -170.240693 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -467.101082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.101082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.178866 (E_RNA) where: Base-Base interactions energy: -321.302 where: short stacking energy: -149.878 Base-Backbone interact. energy: -1.608 local terms energy: -144.269709 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -558.444041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554942 (E_RNA) where: Base-Base interactions energy: -398.892 where: short stacking energy: -176.543 Base-Backbone interact. energy: -0.510 local terms energy: -159.152528 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -47.999 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -471.236392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.236392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.604179 (E_RNA) where: Base-Base interactions energy: -321.278 where: short stacking energy: -137.381 Base-Backbone interact. energy: -2.008 local terms energy: -148.318375 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -35.498 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -355.589033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.821584 (E_RNA) where: Base-Base interactions energy: -229.916 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.800 local terms energy: -125.105317 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -26.626 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: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -325.296381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.296381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.770423 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -110.115 Base-Backbone interact. energy: -0.725 local terms energy: -131.749265 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -637.896510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.896510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.028642 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -202.178 Base-Backbone interact. energy: -0.002 local terms energy: -191.446426 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -612.092862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.099204 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -187.539 Base-Backbone interact. energy: -0.761 local terms energy: -178.245338 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -614.576262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.576262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.634432 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -194.913 Base-Backbone interact. energy: -0.492 local terms energy: -166.181050 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -610.711750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.711750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.889726 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -196.379 Base-Backbone interact. energy: -0.260 local terms energy: -172.787398 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -54.972 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -583.473245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632462 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -186.183 Base-Backbone interact. energy: -0.553 local terms energy: -171.023809 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -575.118239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478393 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -190.449 Base-Backbone interact. energy: -0.278 local terms energy: -155.376976 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -51.611 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: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -441.123069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.123069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.163084 (E_RNA) where: Base-Base interactions energy: -291.900 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.266 local terms energy: -148.996646 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -44.182 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -455.415271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.415271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.667325 (E_RNA) where: Base-Base interactions energy: -313.517 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.835 local terms energy: -141.315134 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -321.846177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.846177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.883234 (E_RNA) where: Base-Base interactions energy: -188.699 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.787 local terms energy: -132.397081 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -23.658 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -304.223838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.223838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.733317 (E_RNA) where: Base-Base interactions energy: -195.451 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.500 local terms energy: -108.782985 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -21.103 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: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -631.818870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.818870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.977562 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -194.270 Base-Backbone interact. energy: -0.001 local terms energy: -192.954188 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -607.115848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.115848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.139407 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -194.433 Base-Backbone interact. energy: 0.517 local terms energy: -174.789449 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -49.240 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: 244 Temperature: 1.000000 Total energy: -606.289790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351105 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -186.099 Base-Backbone interact. energy: -0.011 local terms energy: -166.868798 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -54.842 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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -608.472160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714946 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -192.802 Base-Backbone interact. energy: -0.654 local terms energy: -186.658658 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -598.143442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.143442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143442 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -187.362 Base-Backbone interact. energy: -0.737 local terms energy: -186.071718 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: -0.000 (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: 244 Temperature: 1.150000 Total energy: -592.111104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247076 (E_RNA) where: Base-Base interactions energy: -411.962 where: short stacking energy: -185.210 Base-Backbone interact. energy: -1.595 local terms energy: -178.690055 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -54.811 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: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -484.696965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.696965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949112 (E_RNA) where: Base-Base interactions energy: -329.795 where: short stacking energy: -145.920 Base-Backbone interact. energy: 0.273 local terms energy: -155.427287 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -45.326 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -424.922275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.922275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.037579 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.519 local terms energy: -144.213712 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -33.584 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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -331.384996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.384996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.427201 (E_RNA) where: Base-Base interactions energy: -209.103 where: short stacking energy: -112.798 Base-Backbone interact. energy: -1.842 local terms energy: -120.481993 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -298.584330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.584330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.786514 (E_RNA) where: Base-Base interactions energy: -185.185 where: short stacking energy: -91.696 Base-Backbone interact. energy: 0.155 local terms energy: -113.756939 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -14.820 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: 245 Temperature: 0.900000 Total energy: -636.768581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.768581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.813553 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -190.362 Base-Backbone interact. energy: -0.244 local terms energy: -196.106243 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -623.779140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.779140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.038518 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -189.489 Base-Backbone interact. energy: -0.082 local terms energy: -174.999181 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -56.371 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -597.030331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142692 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -185.077 Base-Backbone interact. energy: -0.980 local terms energy: -184.559325 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.265 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: 245 Temperature: 1.050000 Total energy: -601.744634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.835853 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -185.148 Base-Backbone interact. energy: -0.987 local terms energy: -186.121704 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -52.907 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: 245 Temperature: 1.100000 Total energy: -597.402639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.402639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766552 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.328 local terms energy: -170.569511 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -590.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310608 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -176.979 Base-Backbone interact. energy: -0.731 local terms energy: -181.123178 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -52.773 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -480.596482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.596482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.808875 (E_RNA) where: Base-Base interactions energy: -322.532 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.245 local terms energy: -158.031948 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -39.564 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -445.025718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.025718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.098251 (E_RNA) where: Base-Base interactions energy: -296.028 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.600 local terms energy: -148.470056 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -33.276 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -322.842483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.842483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.234881 (E_RNA) where: Base-Base interactions energy: -221.793 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.085 local terms energy: -101.357231 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -14.165 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -317.214939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.214939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.488074 (E_RNA) where: Base-Base interactions energy: -178.602 where: short stacking energy: -84.528 Base-Backbone interact. energy: 0.485 local terms energy: -139.371774 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -17.040 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: 246 Temperature: 0.900000 Total energy: -629.877265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.877265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.927364 (E_RNA) where: Base-Base interactions energy: -440.900 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.104 local terms energy: -188.924035 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -55.139 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: 246 Temperature: 0.950000 Total energy: -633.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.211265 (E_RNA) where: Base-Base interactions energy: -453.582 where: short stacking energy: -191.055 Base-Backbone interact. energy: -0.095 local terms energy: -179.534269 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -53.934 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: 246 Temperature: 1.000000 Total energy: -620.578431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.578431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.640755 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -193.243 Base-Backbone interact. energy: -0.279 local terms energy: -185.763390 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -54.215 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -597.486207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.545279 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -181.524 Base-Backbone interact. energy: 2.005 local terms energy: -178.980069 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -590.915950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075343 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -179.395 Base-Backbone interact. energy: -0.809 local terms energy: -172.045628 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -53.874 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -567.927741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927741 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -177.346 Base-Backbone interact. energy: -0.286 local terms energy: -165.936162 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -0.000 (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: 246 Temperature: 1.200000 Total energy: -496.921742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.921742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035194 (E_RNA) where: Base-Base interactions energy: -334.438 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.710 local terms energy: -161.887210 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -42.342 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -454.588811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.588811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.866460 (E_RNA) where: Base-Base interactions energy: -312.119 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.872 local terms energy: -141.874973 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -336.655583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.655583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.907279 (E_RNA) where: Base-Base interactions energy: -219.578 where: short stacking energy: -100.238 Base-Backbone interact. energy: 0.556 local terms energy: -117.885270 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -17.815 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -310.942158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.942158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.137588 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.572 local terms energy: -117.339291 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -16.430 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: 247 Temperature: 0.900000 Total energy: -626.704043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.704043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.868442 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -185.492 Base-Backbone interact. energy: -0.048 local terms energy: -194.500864 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -53.873 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -616.127783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.127783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.181542 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -188.017 Base-Backbone interact. energy: 2.360 local terms energy: -190.587886 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -55.934 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: 247 Temperature: 1.000000 Total energy: -606.994018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192510 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -179.769 Base-Backbone interact. energy: -0.257 local terms energy: -168.487727 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -54.344 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -598.522389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.522389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765705 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -183.570 Base-Backbone interact. energy: -0.397 local terms energy: -184.931374 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -589.243163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.243163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430589 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -183.635 Base-Backbone interact. energy: -0.211 local terms energy: -173.662853 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -572.749924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.749924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824171 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.290 local terms energy: -162.949108 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -46.295 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: 247 Temperature: 1.200000 Total energy: -489.364008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.364008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.437560 (E_RNA) where: Base-Base interactions energy: -341.650 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.369 local terms energy: -147.417989 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -40.478 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -469.840882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.840882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.199325 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.558 local terms energy: -156.702823 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -36.021 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -315.832844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.832844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.366733 (E_RNA) where: Base-Base interactions energy: -192.014 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.258 local terms energy: -124.094748 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -295.317324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.317324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.379918 (E_RNA) where: Base-Base interactions energy: -183.522 where: short stacking energy: -92.429 Base-Backbone interact. energy: 0.253 local terms energy: -112.111156 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -9.512 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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -626.559539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.559539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.798120 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -191.973 Base-Backbone interact. energy: -0.046 local terms energy: -181.983297 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -620.340506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.340506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.404834 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -195.813 Base-Backbone interact. energy: -0.645 local terms energy: -183.339786 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -56.182 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -594.502324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580167 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -186.426 Base-Backbone interact. energy: -0.075 local terms energy: -181.584751 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -607.425896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.425896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.454766 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -183.080 Base-Backbone interact. energy: -0.256 local terms energy: -166.246353 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.587 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -598.823224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.890588 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -187.795 Base-Backbone interact. energy: -0.324 local terms energy: -173.301242 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -52.327 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -587.768691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.773808 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.498 local terms energy: -182.875682 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -53.032 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: 248 Temperature: 1.200000 Total energy: -504.249341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.340670 (E_RNA) where: Base-Base interactions energy: -347.110 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.931 local terms energy: -156.299463 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -45.589 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -435.855474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.855474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.095041 (E_RNA) where: Base-Base interactions energy: -303.851 where: short stacking energy: -141.701 Base-Backbone interact. energy: -1.147 local terms energy: -131.097178 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -34.741 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -350.082863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.082863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.145852 (E_RNA) where: Base-Base interactions energy: -236.069 where: short stacking energy: -114.167 Base-Backbone interact. energy: -0.590 local terms energy: -113.487097 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -19.039 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: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -323.619154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.619154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.755171 (E_RNA) where: Base-Base interactions energy: -208.025 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.381 local terms energy: -115.348971 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -24.488 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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -631.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.913393 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -189.049 Base-Backbone interact. energy: -0.768 local terms energy: -187.614955 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -54.216 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: 249 Temperature: 0.950000 Total energy: -627.486682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.486682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.577723 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -186.192 Base-Backbone interact. energy: -0.580 local terms energy: -192.122987 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -623.812208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.812208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.116868 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -195.397 Base-Backbone interact. energy: -0.797 local terms energy: -186.024608 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -597.213894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.488848 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -181.386 Base-Backbone interact. energy: -0.365 local terms energy: -181.018329 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -600.095329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.390908 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -182.593 Base-Backbone interact. energy: -0.540 local terms energy: -179.355850 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -51.931 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -573.001551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.001551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588718 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.718 local terms energy: -181.512214 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -52.570 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -470.671620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.671620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.961858 (E_RNA) where: Base-Base interactions energy: -323.867 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.586 local terms energy: -146.508990 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -458.111137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.111137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.192622 (E_RNA) where: Base-Base interactions energy: -316.585 where: short stacking energy: -152.245 Base-Backbone interact. energy: 1.373 local terms energy: -142.980442 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -351.183973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.183973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.484629 (E_RNA) where: Base-Base interactions energy: -230.297 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.326 local terms energy: -120.861640 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -12.367 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -311.155521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.155521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.313811 (E_RNA) where: Base-Base interactions energy: -204.910 where: short stacking energy: -104.429 Base-Backbone interact. energy: 1.041 local terms energy: -107.444704 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -635.547656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.547656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.626256 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -198.097 Base-Backbone interact. energy: -0.609 local terms energy: -192.602438 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -57.266 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -618.681838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.681838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.723112 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -190.648 Base-Backbone interact. energy: -0.440 local terms energy: -182.443158 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -615.605437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.605437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.616918 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -190.068 Base-Backbone interact. energy: -0.278 local terms energy: -178.688939 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -55.148 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -597.403370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016019 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.668 local terms energy: -193.706019 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -55.147 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -579.253320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.253320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.351712 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -181.433 Base-Backbone interact. energy: 0.776 local terms energy: -171.361781 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -586.948238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.948238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054267 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.049 local terms energy: -173.592776 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -461.285971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.285971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.504411 (E_RNA) where: Base-Base interactions energy: -328.137 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.413 local terms energy: -132.954359 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -36.800 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -468.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.903168 (E_RNA) where: Base-Base interactions energy: -321.775 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.251 local terms energy: -146.878000 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -38.735 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -329.954936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.954936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.209198 (E_RNA) where: Base-Base interactions energy: -217.811 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.864 local terms energy: -111.534285 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -19.567 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -303.485247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.485247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.645219 (E_RNA) where: Base-Base interactions energy: -185.390 where: short stacking energy: -90.998 Base-Backbone interact. energy: 2.541 local terms energy: -120.796781 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -20.515 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: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -633.675317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.675317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.712065 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -193.227 Base-Backbone interact. energy: -0.221 local terms energy: -191.966500 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -623.793364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.793364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.807420 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -191.251 Base-Backbone interact. energy: -2.165 local terms energy: -181.024594 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -614.801956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.801956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810206 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.552 local terms energy: -174.958210 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -600.208897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.208897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316984 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -192.342 Base-Backbone interact. energy: -0.074 local terms energy: -163.823644 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -52.564 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -593.434510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511159 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -184.690 Base-Backbone interact. energy: 1.035 local terms energy: -177.745341 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -53.312 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -580.539779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577667 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -176.423 Base-Backbone interact. energy: 0.323 local terms energy: -158.867719 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -52.390 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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -489.557854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.557854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.683106 (E_RNA) where: Base-Base interactions energy: -352.109 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.591 local terms energy: -136.983394 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -44.672 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -434.709222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.709222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559897 (E_RNA) where: Base-Base interactions energy: -290.954 where: short stacking energy: -126.217 Base-Backbone interact. energy: -2.923 local terms energy: -141.682810 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -322.676737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.676737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.866796 (E_RNA) where: Base-Base interactions energy: -205.246 where: short stacking energy: -115.408 Base-Backbone interact. energy: -0.832 local terms energy: -116.789251 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -21.818 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -304.924092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.924092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.395351 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -93.837 Base-Backbone interact. energy: -0.903 local terms energy: -114.631269 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -15.633 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -627.313678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.313678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.528775 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -195.968 Base-Backbone interact. energy: -0.958 local terms energy: -189.584159 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -55.658 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: 252 Temperature: 0.950000 Total energy: -629.069357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.069357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.129916 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -194.586 Base-Backbone interact. energy: -0.601 local terms energy: -185.626278 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -57.145 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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -607.716098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.716098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956874 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -175.876 Base-Backbone interact. energy: -0.022 local terms energy: -182.183144 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -55.782 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -605.374739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.416136 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -182.921 Base-Backbone interact. energy: -0.096 local terms energy: -177.887303 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.551 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: 252 Temperature: 1.100000 Total energy: -584.843272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873829 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -181.669 Base-Backbone interact. energy: -0.156 local terms energy: -166.870205 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.647 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: 252 Temperature: 1.150000 Total energy: -595.847055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040225 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -188.221 Base-Backbone interact. energy: -0.029 local terms energy: -171.602595 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -54.072 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: 252 Temperature: 1.200000 Total energy: -484.313081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.313081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.612896 (E_RNA) where: Base-Base interactions energy: -323.743 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.849 local terms energy: -160.020297 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -41.909 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -453.648327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.648327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.824117 (E_RNA) where: Base-Base interactions energy: -304.696 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.194 local terms energy: -148.933357 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -40.414 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: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -314.229152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.229152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.292834 (E_RNA) where: Base-Base interactions energy: -199.279 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.502 local terms energy: -114.512346 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -16.441 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -335.404087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.650004 (E_RNA) where: Base-Base interactions energy: -198.715 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.258 local terms energy: -136.677263 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -626.283419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.283419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.340694 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -191.613 Base-Backbone interact. energy: -0.287 local terms energy: -192.790941 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -56.270 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: 253 Temperature: 0.950000 Total energy: -624.085912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.085912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.149401 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -195.637 Base-Backbone interact. energy: -0.118 local terms energy: -177.295766 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -610.351650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.397398 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -182.250 Base-Backbone interact. energy: -0.664 local terms energy: -184.597280 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -54.407 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -602.786157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.786157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.786157 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -185.600 Base-Backbone interact. energy: -0.575 local terms energy: -179.388363 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.100000 Total energy: -591.753185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854020 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -169.823 Base-Backbone interact. energy: -1.241 local terms energy: -185.656495 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -53.436 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: 253 Temperature: 1.150000 Total energy: -580.789534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045504 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -186.897 Base-Backbone interact. energy: -0.297 local terms energy: -165.103877 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -53.815 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: 253 Temperature: 1.200000 Total energy: -482.063611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.063611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.181278 (E_RNA) where: Base-Base interactions energy: -336.210 where: short stacking energy: -153.114 Base-Backbone interact. energy: 0.898 local terms energy: -146.869273 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -39.433 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -448.761713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.761713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.800664 (E_RNA) where: Base-Base interactions energy: -305.786 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.276 local terms energy: -142.739261 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -38.043 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: 253 Temperature: 1.300000 Total energy: -327.407951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.407951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.603655 (E_RNA) where: Base-Base interactions energy: -195.735 where: short stacking energy: -97.989 Base-Backbone interact. energy: -0.153 local terms energy: -131.715062 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -29.651 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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -294.237383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.237383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.264013 (E_RNA) where: Base-Base interactions energy: -182.963 where: short stacking energy: -76.815 Base-Backbone interact. energy: 1.846 local terms energy: -113.147337 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -7.256 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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -635.418582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.418582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.527261 (E_RNA) where: Base-Base interactions energy: -441.663 where: short stacking energy: -201.007 Base-Backbone interact. energy: -0.242 local terms energy: -193.622310 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -54.443 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -618.832504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.832504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.939541 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -193.127 Base-Backbone interact. energy: -0.833 local terms energy: -194.628238 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -55.666 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: 254 Temperature: 1.000000 Total energy: -606.548792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697329 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -199.256 Base-Backbone interact. energy: -0.223 local terms energy: -163.729074 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -54.177 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: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -602.729744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821308 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -188.958 Base-Backbone interact. energy: -0.312 local terms energy: -187.424763 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -58.365 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: 254 Temperature: 1.100000 Total energy: -598.602943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758148 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -189.626 Base-Backbone interact. energy: -0.795 local terms energy: -163.366389 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.132 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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -572.772572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049040 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -179.965 Base-Backbone interact. energy: -0.480 local terms energy: -170.302466 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -490.706383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.706383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.824661 (E_RNA) where: Base-Base interactions energy: -336.783 where: short stacking energy: -150.127 Base-Backbone interact. energy: -1.560 local terms energy: -152.481603 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -35.376 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -366.216399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.216399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.319447 (E_RNA) where: Base-Base interactions energy: -246.532 where: short stacking energy: -118.087 Base-Backbone interact. energy: 0.678 local terms energy: -120.465360 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -20.883 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: 254 Temperature: 1.300000 Total energy: -345.533272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.786570 (E_RNA) where: Base-Base interactions energy: -207.812 where: short stacking energy: -94.936 Base-Backbone interact. energy: -0.554 local terms energy: -137.420751 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -32.437 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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -302.837974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.837974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.067630 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -87.980 Base-Backbone interact. energy: 0.358 local terms energy: -115.312398 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -14.026 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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -633.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.689087 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -194.419 Base-Backbone interact. energy: 0.744 local terms energy: -189.331608 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: -0.000 (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: 255 Temperature: 0.950000 Total energy: -624.583562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.583562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.686002 (E_RNA) where: Base-Base interactions energy: -449.119 where: short stacking energy: -198.505 Base-Backbone interact. energy: -0.065 local terms energy: -175.502715 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -597.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689504 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -185.052 Base-Backbone interact. energy: 0.146 local terms energy: -180.493528 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -52.851 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -606.763285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820072 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -195.347 Base-Backbone interact. energy: -0.500 local terms energy: -177.576948 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -583.100775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136519 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -180.492 Base-Backbone interact. energy: -0.045 local terms energy: -162.625845 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -52.068 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -571.937947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.937947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.016534 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -182.303 Base-Backbone interact. energy: -0.305 local terms energy: -169.647581 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -466.784488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.784488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.997056 (E_RNA) where: Base-Base interactions energy: -309.653 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.927 local terms energy: -156.417266 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -344.847460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.847460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.020819 (E_RNA) where: Base-Base interactions energy: -213.248 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.062 local terms energy: -131.711041 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -385.975360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.975360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.164655 (E_RNA) where: Base-Base interactions energy: -245.255 where: short stacking energy: -119.753 Base-Backbone interact. energy: -0.225 local terms energy: -140.684332 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -26.547 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -312.260594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.260594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.313070 (E_RNA) where: Base-Base interactions energy: -198.802 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.685 local terms energy: -112.825834 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -628.299796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.299796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.384677 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -184.591 Base-Backbone interact. energy: -0.403 local terms energy: -192.604643 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -55.417 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -615.001045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.001045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.055340 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -184.057 Base-Backbone interact. energy: -0.208 local terms energy: -187.017254 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -617.520248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.546978 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -195.685 Base-Backbone interact. energy: -0.146 local terms energy: -185.065585 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -55.529 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: 256 Temperature: 1.050000 Total energy: -587.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209217 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -185.665 Base-Backbone interact. energy: -0.060 local terms energy: -191.218499 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -50.399 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -571.602732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.681358 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.411 local terms energy: -164.312281 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -49.983 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: 256 Temperature: 1.150000 Total energy: -579.404173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487849 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -179.553 Base-Backbone interact. energy: -0.643 local terms energy: -175.132643 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.508 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -473.886141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.886141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.965452 (E_RNA) where: Base-Base interactions energy: -334.727 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.322 local terms energy: -138.917256 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -335.438991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.438991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.821712 (E_RNA) where: Base-Base interactions energy: -216.677 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.786 local terms energy: -118.359180 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -12.040 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -348.131396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.131396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.218123 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.082 local terms energy: -131.502316 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -25.238 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -375.034732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.034732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.220141 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -123.146 Base-Backbone interact. energy: -0.418 local terms energy: -116.828543 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -25.854 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -626.797540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.797540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.880918 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -192.523 Base-Backbone interact. energy: -0.196 local terms energy: -191.733038 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -53.388 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -625.665218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.703377 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -194.974 Base-Backbone interact. energy: -1.029 local terms energy: -188.923000 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -56.980 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: 257 Temperature: 1.000000 Total energy: -605.910376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.910376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.910376 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -197.621 Base-Backbone interact. energy: -0.033 local terms energy: -177.777253 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -581.390437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.453338 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -178.313 Base-Backbone interact. energy: 0.643 local terms energy: -176.748398 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -50.839 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -582.721528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.721528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796005 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -184.713 Base-Backbone interact. energy: -0.602 local terms energy: -164.486760 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -560.939861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.939861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.131848 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -164.495 Base-Backbone interact. energy: -1.174 local terms energy: -158.531601 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -42.264 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -465.503389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.503389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.529797 (E_RNA) where: Base-Base interactions energy: -331.989 where: short stacking energy: -155.563 Base-Backbone interact. energy: -1.242 local terms energy: -132.298893 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -364.447934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.447934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.828631 (E_RNA) where: Base-Base interactions energy: -243.457 where: short stacking energy: -108.822 Base-Backbone interact. energy: -0.884 local terms energy: -120.487260 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -22.852 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: 257 Temperature: 1.300000 Total energy: -349.783349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.783349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.189535 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.408 local terms energy: -136.217897 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -27.703 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -317.816149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.816149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.060028 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.462 local terms energy: -112.151084 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -19.927 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: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -636.053091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.053091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.283582 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -194.160 Base-Backbone interact. energy: -0.031 local terms energy: -192.343601 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -56.252 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -617.468421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.468421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.578325 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -186.920 Base-Backbone interact. energy: -0.192 local terms energy: -182.678470 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -612.853143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.853143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183606 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -184.963 Base-Backbone interact. energy: -1.483 local terms energy: -180.993653 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -612.372148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.372148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.445734 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -198.334 Base-Backbone interact. energy: -0.003 local terms energy: -180.876302 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -54.575 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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -585.786371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819480 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -188.881 Base-Backbone interact. energy: -0.045 local terms energy: -174.025803 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -55.579 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -589.852176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.870970 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.067 local terms energy: -175.987849 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -53.890 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: 258 Temperature: 1.200000 Total energy: -474.121025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.121025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.159696 (E_RNA) where: Base-Base interactions energy: -336.909 where: short stacking energy: -141.325 Base-Backbone interact. energy: -1.025 local terms energy: -136.225252 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -36.529 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -381.501167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.684575 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -125.810 Base-Backbone interact. energy: 0.305 local terms energy: -126.587955 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -25.668 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -305.806031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.806031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.887676 (E_RNA) where: Base-Base interactions energy: -188.531 where: short stacking energy: -100.087 Base-Backbone interact. energy: 0.181 local terms energy: -117.537874 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -18.389 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -333.201106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.201106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.477893 (E_RNA) where: Base-Base interactions energy: -221.070 where: short stacking energy: -93.988 Base-Backbone interact. energy: 3.215 local terms energy: -115.623543 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -24.259 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -643.013816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.013816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.035221 (E_RNA) where: Base-Base interactions energy: -448.920 where: short stacking energy: -201.634 Base-Backbone interact. energy: -0.057 local terms energy: -194.058588 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -52.922 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: 259 Temperature: 0.950000 Total energy: -600.406811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.406811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.460884 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -177.699 Base-Backbone interact. energy: 1.719 local terms energy: -179.039559 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -617.646839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.646839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.649161 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -188.526 Base-Backbone interact. energy: -0.063 local terms energy: -180.173930 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -54.807 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -596.805590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869553 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -193.643 Base-Backbone interact. energy: -1.361 local terms energy: -172.120104 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -55.428 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -594.948469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961606 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -185.936 Base-Backbone interact. energy: -1.088 local terms energy: -171.196982 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -51.934 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -569.236652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.236652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386988 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -183.659 Base-Backbone interact. energy: -0.057 local terms energy: -167.646401 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -52.358 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: 259 Temperature: 1.200000 Total energy: -484.752097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.752097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.352547 (E_RNA) where: Base-Base interactions energy: -332.184 where: short stacking energy: -155.674 Base-Backbone interact. energy: -1.039 local terms energy: -152.128916 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -38.470 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -410.378394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.378394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.704558 (E_RNA) where: Base-Base interactions energy: -270.916 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.100 local terms energy: -139.688044 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -37.231 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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -319.663656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.663656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.215671 (E_RNA) where: Base-Base interactions energy: -198.505 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.411 local terms energy: -121.300168 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -25.443 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -334.534969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.534969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.696151 (E_RNA) where: Base-Base interactions energy: -215.911 where: short stacking energy: -99.949 Base-Backbone interact. energy: 0.158 local terms energy: -118.942780 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -16.797 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -642.373048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.373048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.447945 (E_RNA) where: Base-Base interactions energy: -449.254 where: short stacking energy: -196.429 Base-Backbone interact. energy: -0.004 local terms energy: -193.190087 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -599.177026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.177026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.190684 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -180.999 Base-Backbone interact. energy: -0.293 local terms energy: -181.299165 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -613.483147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.483147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.535035 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -192.661 Base-Backbone interact. energy: -0.516 local terms energy: -171.459979 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -603.308860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.308860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.627823 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -185.632 Base-Backbone interact. energy: 1.008 local terms energy: -178.689595 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -589.824315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859203 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -189.429 Base-Backbone interact. energy: -0.158 local terms energy: -174.609393 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -52.538 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: 260 Temperature: 1.150000 Total energy: -582.832652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881615 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -183.383 Base-Backbone interact. energy: -0.477 local terms energy: -180.643365 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -53.600 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: 260 Temperature: 1.200000 Total energy: -491.929434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.929434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.452114 (E_RNA) where: Base-Base interactions energy: -341.306 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.885 local terms energy: -150.262060 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -38.811 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -417.231761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.231761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.831845 (E_RNA) where: Base-Base interactions energy: -280.440 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.108 local terms energy: -137.283634 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -29.219 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -321.950149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.950149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.088196 (E_RNA) where: Base-Base interactions energy: -194.136 where: short stacking energy: -105.559 Base-Backbone interact. energy: 0.302 local terms energy: -128.253944 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -17.751 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: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -298.682350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.682350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.707788 (E_RNA) where: Base-Base interactions energy: -185.140 where: short stacking energy: -95.304 Base-Backbone interact. energy: -1.443 local terms energy: -112.125317 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -21.300 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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -638.604412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.604412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.667180 (E_RNA) where: Base-Base interactions energy: -453.460 where: short stacking energy: -200.148 Base-Backbone interact. energy: -0.065 local terms energy: -185.142196 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -624.110632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.110632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.350925 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -188.018 Base-Backbone interact. energy: -0.992 local terms energy: -185.245062 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -599.727841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.727841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751217 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -189.649 Base-Backbone interact. energy: -0.538 local terms energy: -181.305468 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -612.526887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.526887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.594350 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -190.829 Base-Backbone interact. energy: -0.420 local terms energy: -187.380423 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -55.265 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: 261 Temperature: 1.100000 Total energy: -595.623576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.632161 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -191.799 Base-Backbone interact. energy: -0.054 local terms energy: -170.571058 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -54.527 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -588.797100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.892808 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -179.377 Base-Backbone interact. energy: -1.177 local terms energy: -167.309193 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -474.666568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.666568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.294016 (E_RNA) where: Base-Base interactions energy: -315.627 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.648 local terms energy: -159.018797 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -40.425 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -433.854605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.854605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.035249 (E_RNA) where: Base-Base interactions energy: -280.885 where: short stacking energy: -133.548 Base-Backbone interact. energy: 0.309 local terms energy: -153.458618 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -30.977 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -310.821860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.821860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.930342 (E_RNA) where: Base-Base interactions energy: -188.043 where: short stacking energy: -99.420 Base-Backbone interact. energy: -0.243 local terms energy: -122.643541 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -9.835 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -347.104847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.104847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.359537 (E_RNA) where: Base-Base interactions energy: -228.004 where: short stacking energy: -98.928 Base-Backbone interact. energy: 0.009 local terms energy: -119.365154 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -17.119 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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -638.931612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.931612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.937194 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -199.480 Base-Backbone interact. energy: -0.862 local terms energy: -194.492736 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -59.323 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: 262 Temperature: 0.950000 Total energy: -619.190807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.190807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.190807 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -199.704 Base-Backbone interact. energy: -1.055 local terms energy: -184.096074 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: -0.000 (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: 262 Temperature: 1.000000 Total energy: -611.658467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.658467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772639 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.059 local terms energy: -176.193672 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -54.509 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -592.278903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385191 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -180.974 Base-Backbone interact. energy: -0.675 local terms energy: -174.191527 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -48.034 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -590.412732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792774 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -167.563 Base-Backbone interact. energy: -1.157 local terms energy: -181.531117 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -52.678 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -566.208096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502371 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -169.205 Base-Backbone interact. energy: 0.309 local terms energy: -174.690574 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -52.195 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -473.282409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.282409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.574628 (E_RNA) where: Base-Base interactions energy: -319.771 where: short stacking energy: -141.583 Base-Backbone interact. energy: 1.701 local terms energy: -155.505489 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -39.978 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -402.697968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.697968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.442157 (E_RNA) where: Base-Base interactions energy: -264.045 where: short stacking energy: -129.755 Base-Backbone interact. energy: -1.325 local terms energy: -138.072405 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -320.776781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.776781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.124184 (E_RNA) where: Base-Base interactions energy: -186.021 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.374 local terms energy: -134.728941 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -28.943 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -322.591103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.591103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.205499 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -104.656 Base-Backbone interact. energy: -0.414 local terms energy: -126.190089 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -17.076 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -640.004903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.004903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.162206 (E_RNA) where: Base-Base interactions energy: -448.472 where: short stacking energy: -203.368 Base-Backbone interact. energy: -0.018 local terms energy: -191.672918 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -625.617748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.617748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.645711 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -187.980 Base-Backbone interact. energy: -0.076 local terms energy: -190.022921 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -52.459 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: 263 Temperature: 1.000000 Total energy: -610.364959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.364959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.364959 (E_RNA) where: Base-Base interactions energy: -430.752 where: short stacking energy: -192.590 Base-Backbone interact. energy: -0.671 local terms energy: -178.941715 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -605.086659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154564 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -182.693 Base-Backbone interact. energy: -0.198 local terms energy: -184.150857 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -54.908 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: 263 Temperature: 1.100000 Total energy: -573.141804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.301988 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -178.327 Base-Backbone interact. energy: -1.032 local terms energy: -164.600752 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -569.152547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342982 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -181.294 Base-Backbone interact. energy: -0.979 local terms energy: -168.892048 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -51.688 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -493.590960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.590960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.595693 (E_RNA) where: Base-Base interactions energy: -340.812 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.869 local terms energy: -151.913968 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -40.256 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -390.807718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.807718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.037585 (E_RNA) where: Base-Base interactions energy: -261.248 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.526 local terms energy: -129.263671 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -324.788413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.788413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.626850 (E_RNA) where: Base-Base interactions energy: -199.615 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.477 local terms energy: -125.534872 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -333.502845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.502845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.627086 (E_RNA) where: Base-Base interactions energy: -209.715 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.164 local terms energy: -123.748170 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -23.716 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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -633.970503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.970503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.970503 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -192.678 Base-Backbone interact. energy: -1.177 local terms energy: -187.882810 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -623.919151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.919151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.028676 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -192.195 Base-Backbone interact. energy: -0.519 local terms energy: -191.717440 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -621.352027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.352027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.352027 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -190.688 Base-Backbone interact. energy: -1.077 local terms energy: -178.879036 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -596.804415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947635 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -192.249 Base-Backbone interact. energy: -0.422 local terms energy: -176.132965 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -54.773 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -579.372920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.560715 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -180.963 Base-Backbone interact. energy: -0.364 local terms energy: -173.319806 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -54.067 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -567.657887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789125 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -176.452 Base-Backbone interact. energy: -0.775 local terms energy: -169.305015 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.338 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: 264 Temperature: 1.200000 Total energy: -485.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.139776 (E_RNA) where: Base-Base interactions energy: -330.702 where: short stacking energy: -137.359 Base-Backbone interact. energy: -1.593 local terms energy: -152.844490 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -384.296386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.296386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.647832 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.175 local terms energy: -128.016029 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -337.153019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.153019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.412546 (E_RNA) where: Base-Base interactions energy: -232.099 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.580 local terms energy: -104.732924 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -18.042 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -307.555718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.858645 (E_RNA) where: Base-Base interactions energy: -178.664 where: short stacking energy: -89.336 Base-Backbone interact. energy: -0.277 local terms energy: -128.916973 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -13.646 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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -629.326297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.326297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.437063 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -192.022 Base-Backbone interact. energy: -0.322 local terms energy: -187.474030 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -619.568742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.568742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.622369 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -198.644 Base-Backbone interact. energy: -0.710 local terms energy: -178.024012 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -602.015152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015152 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -188.602 Base-Backbone interact. energy: -1.138 local terms energy: -175.203759 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.555205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632719 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -179.772 Base-Backbone interact. energy: -1.105 local terms energy: -186.386378 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -582.241167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436385 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -190.004 Base-Backbone interact. energy: -1.552 local terms energy: -152.473253 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -51.496 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: 265 Temperature: 1.150000 Total energy: -568.745750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117518 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -167.098 Base-Backbone interact. energy: -1.013 local terms energy: -171.676113 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.511 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: 265 Temperature: 1.200000 Total energy: -477.645396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.645396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.719401 (E_RNA) where: Base-Base interactions energy: -326.806 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.416 local terms energy: -150.497714 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -367.424369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.424369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.639218 (E_RNA) where: Base-Base interactions energy: -244.458 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.461 local terms energy: -122.720705 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -384.391406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.391406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.450343 (E_RNA) where: Base-Base interactions energy: -257.279 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.282 local terms energy: -126.889437 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -314.014568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.014568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.693169 (E_RNA) where: Base-Base interactions energy: -192.075 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.183 local terms energy: -122.435222 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -17.488 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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -642.432346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.432346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.459121 (E_RNA) where: Base-Base interactions energy: -454.617 where: short stacking energy: -197.032 Base-Backbone interact. energy: -0.015 local terms energy: -187.826271 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -620.504688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.504688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.519735 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -196.807 Base-Backbone interact. energy: -1.017 local terms energy: -187.244415 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -57.139 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -616.505015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.505015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.647211 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -202.809 Base-Backbone interact. energy: -1.195 local terms energy: -176.043936 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -601.337953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.337953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424827 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -180.880 Base-Backbone interact. energy: -0.137 local terms energy: -182.116195 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -51.424 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -576.768776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939207 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.011 local terms energy: -176.538207 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -563.229687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303648 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -188.347 Base-Backbone interact. energy: -1.273 local terms energy: -152.339647 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -53.119 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: 266 Temperature: 1.200000 Total energy: -472.028176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.028176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.340904 (E_RNA) where: Base-Base interactions energy: -318.404 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.646 local terms energy: -153.290972 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -418.862828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.862828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180356 (E_RNA) where: Base-Base interactions energy: -286.554 where: short stacking energy: -121.235 Base-Backbone interact. energy: -0.570 local terms energy: -132.056310 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -32.636 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: 266 Temperature: 1.300000 Total energy: -419.962977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.962977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.003786 (E_RNA) where: Base-Base interactions energy: -285.245 where: short stacking energy: -124.077 Base-Backbone interact. energy: -1.484 local terms energy: -133.274599 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -314.137384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.137384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.386754 (E_RNA) where: Base-Base interactions energy: -213.656 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.470 local terms energy: -100.260822 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -19.600 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: 267 Temperature: 0.900000 Total energy: -631.568176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.568176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.710063 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -193.904 Base-Backbone interact. energy: -0.707 local terms energy: -186.870369 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -53.152 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -624.010541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.010541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.084881 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -192.158 Base-Backbone interact. energy: -0.547 local terms energy: -181.211971 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -623.607361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.607361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.632831 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -190.693 Base-Backbone interact. energy: -0.782 local terms energy: -183.661192 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -53.895 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -593.369054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.369054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469852 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -180.002 Base-Backbone interact. energy: 0.803 local terms energy: -176.916542 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -597.467668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525405 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.064 local terms energy: -179.043767 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -559.563838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724035 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -180.797 Base-Backbone interact. energy: -0.126 local terms energy: -153.483926 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -56.434 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: 267 Temperature: 1.200000 Total energy: -456.039195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.039195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.593616 (E_RNA) where: Base-Base interactions energy: -315.079 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.044 local terms energy: -141.471349 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -460.360997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.360997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.000473 (E_RNA) where: Base-Base interactions energy: -306.561 where: short stacking energy: -140.260 Base-Backbone interact. energy: -1.109 local terms energy: -153.330664 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -414.298676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.298676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.360696 (E_RNA) where: Base-Base interactions energy: -277.978 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.126 local terms energy: -136.256756 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -31.358 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -303.696698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.696698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.908749 (E_RNA) where: Base-Base interactions energy: -183.545 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.080 local terms energy: -120.284546 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -26.631 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -628.733938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.733938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.842801 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -187.733 Base-Backbone interact. energy: -0.915 local terms energy: -191.044629 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -55.592 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: 268 Temperature: 0.950000 Total energy: -618.124122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.124122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.310204 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -184.827 Base-Backbone interact. energy: -1.087 local terms energy: -182.359479 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -592.772720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000623 (E_RNA) where: Base-Base interactions energy: -408.618 where: short stacking energy: -180.428 Base-Backbone interact. energy: -0.480 local terms energy: -183.902959 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -604.740307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882926 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -194.591 Base-Backbone interact. energy: -0.186 local terms energy: -180.128228 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -55.162 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: 268 Temperature: 1.100000 Total energy: -573.893399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006373 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -185.727 Base-Backbone interact. energy: -0.203 local terms energy: -159.723720 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -52.680 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -559.290661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310642 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.060 local terms energy: -172.303677 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.783 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: 268 Temperature: 1.200000 Total energy: -474.593016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.593016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.663650 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -159.680 Base-Backbone interact. energy: 0.084 local terms energy: -140.521046 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -39.059 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -431.435281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.435281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630653 (E_RNA) where: Base-Base interactions energy: -298.656 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.769 local terms energy: -132.206539 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -34.122 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -406.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.358662 (E_RNA) where: Base-Base interactions energy: -269.139 where: short stacking energy: -125.918 Base-Backbone interact. energy: 0.627 local terms energy: -137.846461 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -29.238 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -320.014524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.014524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.401896 (E_RNA) where: Base-Base interactions energy: -207.254 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.112 local terms energy: -113.036023 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -8.477 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -628.339172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.339172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.351998 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -183.250 Base-Backbone interact. energy: -0.488 local terms energy: -193.917870 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -53.713 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: 269 Temperature: 0.950000 Total energy: -621.924431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.924431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.963824 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -193.157 Base-Backbone interact. energy: -0.171 local terms energy: -185.384895 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -595.697798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869172 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -194.696 Base-Backbone interact. energy: -0.843 local terms energy: -169.450093 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.325 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -609.382330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.382330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.384565 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -193.348 Base-Backbone interact. energy: -0.212 local terms energy: -179.556880 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -56.723 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -588.092502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101945 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.171 local terms energy: -173.686993 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -45.822 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -585.863652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060173 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.384 local terms energy: -170.781564 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -472.568902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.568902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.260955 (E_RNA) where: Base-Base interactions energy: -326.519 where: short stacking energy: -157.495 Base-Backbone interact. energy: 0.178 local terms energy: -146.920187 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -42.539 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -453.956160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.970029 (E_RNA) where: Base-Base interactions energy: -329.072 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.724 local terms energy: -124.173430 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -33.802 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -382.910611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.910611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.116502 (E_RNA) where: Base-Base interactions energy: -267.452 where: short stacking energy: -115.217 Base-Backbone interact. energy: -2.307 local terms energy: -113.357436 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -18.880 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -317.334753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.334753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.729117 (E_RNA) where: Base-Base interactions energy: -206.862 where: short stacking energy: -90.983 Base-Backbone interact. energy: 0.150 local terms energy: -111.016814 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -623.563810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.563810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.635643 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -192.582 Base-Backbone interact. energy: -0.821 local terms energy: -185.185957 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -52.773 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -629.412844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.412844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.472987 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -197.903 Base-Backbone interact. energy: -0.300 local terms energy: -193.776512 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -55.241 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -609.833585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.833585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931772 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -183.339 Base-Backbone interact. energy: -1.168 local terms energy: -184.006061 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -609.665290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.802558 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -185.150 Base-Backbone interact. energy: -0.073 local terms energy: -190.622998 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -54.566 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -584.850240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897150 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.595 local terms energy: -172.334402 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -52.457 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: 270 Temperature: 1.150000 Total energy: -559.541777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.618844 (E_RNA) where: Base-Base interactions energy: -394.313 where: short stacking energy: -169.558 Base-Backbone interact. energy: 0.899 local terms energy: -166.205622 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.138 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -479.182456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.182456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.237489 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.303 local terms energy: -139.652516 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -33.346 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: 270 Temperature: 1.250000 Total energy: -460.976724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.976724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.509533 (E_RNA) where: Base-Base interactions energy: -309.168 where: short stacking energy: -133.888 Base-Backbone interact. energy: -0.070 local terms energy: -152.271443 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -383.379361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.684466 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -112.896 Base-Backbone interact. energy: -0.335 local terms energy: -130.953536 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -30.583 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -318.039981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.039981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.166486 (E_RNA) where: Base-Base interactions energy: -188.709 where: short stacking energy: -88.081 Base-Backbone interact. energy: 5.812 local terms energy: -135.269878 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -20.203 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: 271 Temperature: 0.900000 Total energy: -635.128610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.128610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.128610 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -190.763 Base-Backbone interact. energy: -0.309 local terms energy: -188.395933 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 0.950000 Total energy: -618.445933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.445933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.537020 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -194.106 Base-Backbone interact. energy: -0.215 local terms energy: -176.242746 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -54.764 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: 271 Temperature: 1.000000 Total energy: -607.857099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.967923 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -186.162 Base-Backbone interact. energy: -0.203 local terms energy: -175.912960 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.454 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: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -607.278503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586540 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -190.633 Base-Backbone interact. energy: -0.598 local terms energy: -180.401915 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -57.290 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -598.440272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553552 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -177.498 Base-Backbone interact. energy: -1.575 local terms energy: -178.893096 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -52.037 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -557.282149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566617 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -172.917 Base-Backbone interact. energy: 0.497 local terms energy: -165.524432 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.773 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: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -469.431016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.431016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.536452 (E_RNA) where: Base-Base interactions energy: -321.466 where: short stacking energy: -137.222 Base-Backbone interact. energy: 0.212 local terms energy: -148.282825 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -40.729 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: 271 Temperature: 1.250000 Total energy: -459.943693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.943693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.039806 (E_RNA) where: Base-Base interactions energy: -314.905 where: short stacking energy: -136.343 Base-Backbone interact. energy: -1.510 local terms energy: -143.624841 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -42.202 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -366.750271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.750271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.016787 (E_RNA) where: Base-Base interactions energy: -247.784 where: short stacking energy: -116.075 Base-Backbone interact. energy: -2.709 local terms energy: -116.523392 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -18.918 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -318.018176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.018176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.093768 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.890 local terms energy: -108.396321 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -16.316 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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -628.732425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.732425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.857108 (E_RNA) where: Base-Base interactions energy: -446.253 where: short stacking energy: -192.139 Base-Backbone interact. energy: -0.011 local terms energy: -182.593838 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -52.112 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -627.133218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.133218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.211696 (E_RNA) where: Base-Base interactions energy: -448.784 where: short stacking energy: -196.926 Base-Backbone interact. energy: -0.626 local terms energy: -177.802370 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -49.766 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -619.955524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.955524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.186730 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -199.019 Base-Backbone interact. energy: 1.255 local terms energy: -181.029869 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -592.203233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.346740 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -190.337 Base-Backbone interact. energy: -2.573 local terms energy: -170.778188 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.503 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.509471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765084 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -188.644 Base-Backbone interact. energy: -0.047 local terms energy: -170.455543 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -53.260 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -591.465995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693644 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -187.565 Base-Backbone interact. energy: -0.264 local terms energy: -173.061294 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -482.931478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.931478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.447085 (E_RNA) where: Base-Base interactions energy: -328.925 where: short stacking energy: -136.181 Base-Backbone interact. energy: 2.289 local terms energy: -156.810501 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -458.042969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.042969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.059444 (E_RNA) where: Base-Base interactions energy: -312.090 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.376 local terms energy: -145.593177 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -352.472732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.472732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.122028 (E_RNA) where: Base-Base interactions energy: -220.054 where: short stacking energy: -106.783 Base-Backbone interact. energy: -1.119 local terms energy: -131.949096 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -22.269 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: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -306.796336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.796336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.850720 (E_RNA) where: Base-Base interactions energy: -206.914 where: short stacking energy: -97.600 Base-Backbone interact. energy: -0.183 local terms energy: -99.753882 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -615.670920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.670920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.903047 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -189.505 Base-Backbone interact. energy: -0.343 local terms energy: -178.807593 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.113 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -622.827777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.827777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.883101 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -188.920 Base-Backbone interact. energy: -0.088 local terms energy: -185.711836 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -618.894829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.894829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.894829 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -200.518 Base-Backbone interact. energy: -0.921 local terms energy: -180.397795 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.330982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.330982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463105 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -188.873 Base-Backbone interact. energy: -2.958 local terms energy: -163.473523 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -587.322510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.369497 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.785 local terms energy: -178.125282 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -52.726 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: 273 Temperature: 1.150000 Total energy: -584.952394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.952394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029891 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.908 local terms energy: -171.991873 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -53.436 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -486.040523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.142248 (E_RNA) where: Base-Base interactions energy: -335.861 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.943 local terms energy: -149.337923 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -38.171 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -455.868683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.868683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.115831 (E_RNA) where: Base-Base interactions energy: -309.175 where: short stacking energy: -139.095 Base-Backbone interact. energy: -1.054 local terms energy: -145.886169 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -348.014674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.014674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.014674 (E_RNA) where: Base-Base interactions energy: -219.655 where: short stacking energy: -101.406 Base-Backbone interact. energy: 0.263 local terms energy: -128.622858 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -324.074674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.074674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.162842 (E_RNA) where: Base-Base interactions energy: -203.160 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.529 local terms energy: -120.473295 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -19.266 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -634.753594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.753594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.971882 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -192.620 Base-Backbone interact. energy: -0.043 local terms energy: -190.672369 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -58.243 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -614.497082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.497082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.558250 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -187.534 Base-Backbone interact. energy: -0.126 local terms energy: -180.379703 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.854 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -610.087279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.087279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303680 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -187.449 Base-Backbone interact. energy: -0.557 local terms energy: -185.763476 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -613.388784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.388784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.580269 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -188.355 Base-Backbone interact. energy: -0.148 local terms energy: -180.665832 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -55.588 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -594.587886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.587886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725066 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -185.552 Base-Backbone interact. energy: -0.603 local terms energy: -171.457132 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -54.198 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: 274 Temperature: 1.150000 Total energy: -576.778652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198993 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.760 local terms energy: -172.120939 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.109 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -448.534826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.534826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.738181 (E_RNA) where: Base-Base interactions energy: -292.608 where: short stacking energy: -127.787 Base-Backbone interact. energy: -1.654 local terms energy: -154.476148 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -32.455 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -466.777769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.777769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002213 (E_RNA) where: Base-Base interactions energy: -316.988 where: short stacking energy: -137.303 Base-Backbone interact. energy: 0.237 local terms energy: -150.251389 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -32.889 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -375.687847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.687847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732899 (E_RNA) where: Base-Base interactions energy: -245.535 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.129 local terms energy: -130.068862 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -309.099042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.099042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.667777 (E_RNA) where: Base-Base interactions energy: -187.205 where: short stacking energy: -92.021 Base-Backbone interact. energy: -1.045 local terms energy: -121.417742 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -642.161248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.161248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.190766 (E_RNA) where: Base-Base interactions energy: -449.963 where: short stacking energy: -187.058 Base-Backbone interact. energy: -0.428 local terms energy: -191.799117 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -624.428454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.428454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.496477 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -183.990 Base-Backbone interact. energy: -0.092 local terms energy: -181.467120 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -50.632 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: 275 Temperature: 1.000000 Total energy: -607.050648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.050648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140145 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -183.503 Base-Backbone interact. energy: -0.106 local terms energy: -176.312534 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -606.565743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952681 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -190.706 Base-Backbone interact. energy: -0.014 local terms energy: -191.611722 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -53.757 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: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -577.955306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.955306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.955355 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -180.133 Base-Backbone interact. energy: 0.141 local terms energy: -161.951043 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -570.128166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339045 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -178.272 Base-Backbone interact. energy: -0.494 local terms energy: -174.677039 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -449.097120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.097120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.312554 (E_RNA) where: Base-Base interactions energy: -293.028 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.935 local terms energy: -155.349311 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -34.180 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -455.729045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.729045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.147292 (E_RNA) where: Base-Base interactions energy: -329.326 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.258 local terms energy: -126.562950 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -413.828872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.828872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.105540 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -130.941 Base-Backbone interact. energy: -0.552 local terms energy: -145.749160 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -38.667 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -313.965452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.965452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.261918 (E_RNA) where: Base-Base interactions energy: -204.492 where: short stacking energy: -76.868 Base-Backbone interact. energy: 0.627 local terms energy: -110.396668 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -15.005 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -633.240384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.240384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.348183 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -189.774 Base-Backbone interact. energy: -0.111 local terms energy: -196.659356 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -53.651 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -625.164164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.164164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.210219 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -194.930 Base-Backbone interact. energy: -0.040 local terms energy: -195.653482 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -56.841 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: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -612.614436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.614436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.683810 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -192.678 Base-Backbone interact. energy: -0.201 local terms energy: -181.454461 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -54.169 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -617.535366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.535366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.631126 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -192.080 Base-Backbone interact. energy: -0.168 local terms energy: -192.204285 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -55.092 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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -587.676439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959942 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -180.187 Base-Backbone interact. energy: -0.829 local terms energy: -173.088666 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -587.076692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108582 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -186.898 Base-Backbone interact. energy: -0.101 local terms energy: -171.426505 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.376 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: 276 Temperature: 1.200000 Total energy: -480.965887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.965887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.172864 (E_RNA) where: Base-Base interactions energy: -319.341 where: short stacking energy: -146.683 Base-Backbone interact. energy: -1.106 local terms energy: -160.725236 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -447.819460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.819460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.909061 (E_RNA) where: Base-Base interactions energy: -311.040 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.505 local terms energy: -136.363655 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -430.521820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.521820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.874077 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -139.807 Base-Backbone interact. energy: -0.042 local terms energy: -147.090861 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -35.794 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: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -312.181632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.181632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.330242 (E_RNA) where: Base-Base interactions energy: -197.825 where: short stacking energy: -107.580 Base-Backbone interact. energy: -0.501 local terms energy: -114.004917 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -634.029336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.029336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.118002 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -194.875 Base-Backbone interact. energy: -0.026 local terms energy: -188.246263 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -617.382373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.382373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.414978 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -185.564 Base-Backbone interact. energy: -0.692 local terms energy: -179.738791 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -622.703996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.703996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.742165 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -192.845 Base-Backbone interact. energy: -0.432 local terms energy: -187.673708 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -54.763 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -605.499921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618573 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -198.269 Base-Backbone interact. energy: -0.351 local terms energy: -178.609074 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -54.550 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -583.144087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.227524 (E_RNA) where: Base-Base interactions energy: -413.432 where: short stacking energy: -183.677 Base-Backbone interact. energy: -0.128 local terms energy: -169.667262 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -585.700366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720189 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.055 local terms energy: -169.247325 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.683 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: 277 Temperature: 1.200000 Total energy: -460.841795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.841795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.875656 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -135.115 Base-Backbone interact. energy: -1.507 local terms energy: -142.639879 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -33.222 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -419.701381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.701381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.892346 (E_RNA) where: Base-Base interactions energy: -285.434 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.458 local terms energy: -134.000480 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -30.365 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -406.974303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.974303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.518080 (E_RNA) where: Base-Base interactions energy: -270.524 where: short stacking energy: -124.729 Base-Backbone interact. energy: -0.530 local terms energy: -136.464666 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -29.970 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -304.516858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.516858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.219023 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.119 local terms energy: -124.960799 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -628.164833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.164833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.214291 (E_RNA) where: Base-Base interactions energy: -449.616 where: short stacking energy: -199.081 Base-Backbone interact. energy: -0.669 local terms energy: -177.929103 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -55.920 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -618.762537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.762537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.982292 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -194.170 Base-Backbone interact. energy: -0.983 local terms energy: -175.216028 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -606.793252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.793252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980858 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -192.293 Base-Backbone interact. energy: -0.310 local terms energy: -192.295749 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -54.402 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: 278 Temperature: 1.050000 Total energy: -602.319274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.319274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.391271 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -188.431 Base-Backbone interact. energy: -0.330 local terms energy: -188.413586 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -581.068682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185727 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -180.979 Base-Backbone interact. energy: 1.355 local terms energy: -167.220277 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -51.097 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: 278 Temperature: 1.150000 Total energy: -571.479052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561155 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.844 local terms energy: -164.930774 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.421 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -467.501736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.501736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.502676 (E_RNA) where: Base-Base interactions energy: -314.322 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.522 local terms energy: -152.658415 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -34.135 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -446.773767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.773767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.986600 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -143.114 Base-Backbone interact. energy: -1.285 local terms energy: -140.335631 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -389.714960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.714960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.078136 (E_RNA) where: Base-Base interactions energy: -250.152 where: short stacking energy: -118.476 Base-Backbone interact. energy: -1.886 local terms energy: -138.040362 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -29.258 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -338.612863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.612863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.688190 (E_RNA) where: Base-Base interactions energy: -204.908 where: short stacking energy: -117.183 Base-Backbone interact. energy: -0.774 local terms energy: -133.006834 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -28.735 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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -633.633083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.633083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.740034 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -197.008 Base-Backbone interact. energy: -0.779 local terms energy: -190.975092 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -53.511 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -617.811019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.811019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.811019 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -191.171 Base-Backbone interact. energy: -0.234 local terms energy: -189.465830 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.000000 Total energy: -607.335895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.553114 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -192.285 Base-Backbone interact. energy: 0.742 local terms energy: -182.840432 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -600.411463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786541 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -189.509 Base-Backbone interact. energy: -0.667 local terms energy: -172.871900 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -55.984 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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -580.801912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908777 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -182.743 Base-Backbone interact. energy: -0.056 local terms energy: -161.206353 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -575.738869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.738869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918579 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.074 local terms energy: -183.079774 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -442.149630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.149630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.292000 (E_RNA) where: Base-Base interactions energy: -298.305 where: short stacking energy: -138.738 Base-Backbone interact. energy: -1.354 local terms energy: -142.633701 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -33.478 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: 279 Temperature: 1.250000 Total energy: -444.502649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.502649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.641682 (E_RNA) where: Base-Base interactions energy: -305.853 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.440 local terms energy: -138.349451 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -30.372 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: 279 Temperature: 1.300000 Total energy: -401.790685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.790685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.012357 (E_RNA) where: Base-Base interactions energy: -283.771 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.190 local terms energy: -118.051081 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -302.381151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.381151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.864564 (E_RNA) where: Base-Base interactions energy: -202.877 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.284 local terms energy: -99.703799 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -22.297 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -621.162056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.162056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.269442 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -186.459 Base-Backbone interact. energy: -0.593 local terms energy: -188.144474 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -51.526 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -623.011291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.011291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.013992 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -189.158 Base-Backbone interact. energy: -0.981 local terms energy: -186.853685 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -54.895 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: 280 Temperature: 1.000000 Total energy: -621.407017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.407017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.480606 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -185.485 Base-Backbone interact. energy: -0.731 local terms energy: -188.306083 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -601.974837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.974837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.099801 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -195.127 Base-Backbone interact. energy: -0.012 local terms energy: -168.492701 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -582.276197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.320511 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -181.450 Base-Backbone interact. energy: 3.475 local terms energy: -172.718479 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.666 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: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -567.082818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513712 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.107 local terms energy: -166.790922 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -48.107 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -444.079080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.079080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.251359 (E_RNA) where: Base-Base interactions energy: -305.769 where: short stacking energy: -140.234 Base-Backbone interact. energy: 0.455 local terms energy: -138.937673 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -31.965 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -420.668180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.668180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.308240 (E_RNA) where: Base-Base interactions energy: -285.446 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.891 local terms energy: -134.971157 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -354.530153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.530153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.614262 (E_RNA) where: Base-Base interactions energy: -224.759 where: short stacking energy: -109.625 Base-Backbone interact. energy: -1.925 local terms energy: -127.930805 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -24.814 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -314.484263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.484263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.811177 (E_RNA) where: Base-Base interactions energy: -184.507 where: short stacking energy: -80.501 Base-Backbone interact. energy: -0.241 local terms energy: -130.063487 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -14.638 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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -619.682273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.682273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.682273 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.917 local terms energy: -190.718624 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: -0.000 (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: 281 Temperature: 0.950000 Total energy: -634.555330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.555330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.612744 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.837 local terms energy: -194.470496 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -55.179 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -610.288063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.393334 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -193.296 Base-Backbone interact. energy: -0.449 local terms energy: -173.659353 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -615.677565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.677565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797814 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -189.050 Base-Backbone interact. energy: -1.209 local terms energy: -187.980655 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -53.799 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -598.357956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592183 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -196.947 Base-Backbone interact. energy: -0.413 local terms energy: -160.349654 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -572.724163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149284 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -181.402 Base-Backbone interact. energy: -0.566 local terms energy: -171.641484 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -52.537 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -470.063224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.063224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.143092 (E_RNA) where: Base-Base interactions energy: -320.899 where: short stacking energy: -147.522 Base-Backbone interact. energy: -1.149 local terms energy: -148.095728 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -451.717212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.717212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.995815 (E_RNA) where: Base-Base interactions energy: -307.656 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.641 local terms energy: -143.698609 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -40.924 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: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -312.088915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.088915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.141309 (E_RNA) where: Base-Base interactions energy: -193.088 where: short stacking energy: -98.126 Base-Backbone interact. energy: -1.153 local terms energy: -117.899899 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -22.261 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -313.565987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.565987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.012040 (E_RNA) where: Base-Base interactions energy: -198.808 where: short stacking energy: -99.823 Base-Backbone interact. energy: -0.759 local terms energy: -114.445588 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -639.484524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.484524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.622201 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -195.306 Base-Backbone interact. energy: 0.094 local terms energy: -190.968770 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -56.844 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -610.870710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.870710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.920251 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -191.974 Base-Backbone interact. energy: -0.160 local terms energy: -182.420018 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -53.435 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: 282 Temperature: 1.000000 Total energy: -616.348367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.348367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.505824 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -188.055 Base-Backbone interact. energy: -0.623 local terms energy: -182.775946 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -604.358722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380270 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -189.743 Base-Backbone interact. energy: -0.639 local terms energy: -170.076932 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -582.744368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771717 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -180.840 Base-Backbone interact. energy: -1.285 local terms energy: -165.850431 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -50.634 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -590.812690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869128 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -187.388 Base-Backbone interact. energy: -0.021 local terms energy: -182.055301 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -473.664945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.664945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.864773 (E_RNA) where: Base-Base interactions energy: -316.883 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.626 local terms energy: -156.355240 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -419.412968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.412968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.848088 (E_RNA) where: Base-Base interactions energy: -291.645 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.568 local terms energy: -127.635909 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -25.987 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -323.211995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.211995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.242335 (E_RNA) where: Base-Base interactions energy: -194.817 where: short stacking energy: -100.837 Base-Backbone interact. energy: -0.481 local terms energy: -127.944402 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -23.953 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: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -328.936776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.936776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.072950 (E_RNA) where: Base-Base interactions energy: -207.215 where: short stacking energy: -109.570 Base-Backbone interact. energy: -1.002 local terms energy: -120.855861 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -28.480 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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -625.037343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.037343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.223174 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -196.258 Base-Backbone interact. energy: -0.758 local terms energy: -191.687904 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -625.101407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.101407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.132402 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -204.766 Base-Backbone interact. energy: -0.221 local terms energy: -181.315040 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -604.636012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652118 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -194.799 Base-Backbone interact. energy: -1.301 local terms energy: -173.712837 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -55.028 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -604.577898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.707368 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -193.211 Base-Backbone interact. energy: -0.108 local terms energy: -178.546741 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -55.181 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: 283 Temperature: 1.100000 Total energy: -609.401184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.401184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639833 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -191.443 Base-Backbone interact. energy: 0.069 local terms energy: -177.157063 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -562.872952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047720 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.664 local terms energy: -170.840733 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -496.945519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.945519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.963755 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.694 local terms energy: -152.531778 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -41.091 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: 283 Temperature: 1.250000 Total energy: -420.623172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.623172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.791192 (E_RNA) where: Base-Base interactions energy: -282.502 where: short stacking energy: -137.781 Base-Backbone interact. energy: 5.510 local terms energy: -143.799570 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -311.488742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.488742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.555481 (E_RNA) where: Base-Base interactions energy: -190.801 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.605 local terms energy: -120.149140 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -9.644 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -324.075381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.075381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.075381 (E_RNA) where: Base-Base interactions energy: -195.539 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.393 local terms energy: -128.142761 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: -0.000 (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: 284 Temperature: 0.900000 Total energy: -635.026122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.026122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.232145 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -192.984 Base-Backbone interact. energy: -0.017 local terms energy: -187.855454 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -617.285633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.285633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.436355 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -198.229 Base-Backbone interact. energy: -1.696 local terms energy: -182.548551 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -57.458 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -600.625247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760377 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -182.624 Base-Backbone interact. energy: 0.222 local terms energy: -181.208368 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -603.938144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962252 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -181.894 Base-Backbone interact. energy: -0.028 local terms energy: -183.424303 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -54.585 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -589.484511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.484511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659676 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -178.496 Base-Backbone interact. energy: -0.327 local terms energy: -182.621789 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -51.940 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -569.691554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.691554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878678 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.897 local terms energy: -177.375761 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -48.944 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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -486.182717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.182717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.261532 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -154.327 Base-Backbone interact. energy: 0.134 local terms energy: -162.517228 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -430.112067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.112067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.288383 (E_RNA) where: Base-Base interactions energy: -277.265 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.153 local terms energy: -152.870441 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -38.454 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -343.972128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.223162 (E_RNA) where: Base-Base interactions energy: -218.889 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.222 local terms energy: -125.111646 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -21.295 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: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -317.326906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.326906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.459516 (E_RNA) where: Base-Base interactions energy: -202.678 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.334 local terms energy: -114.447336 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -20.976 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -635.456072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.456072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.456072 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -195.229 Base-Backbone interact. energy: -0.392 local terms energy: -188.710676 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -55.095 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 0.950000 Total energy: -618.080406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.080406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.131635 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -187.679 Base-Backbone interact. energy: -0.004 local terms energy: -176.684018 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -53.817 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -607.746192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.746192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871862 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -190.882 Base-Backbone interact. energy: -0.308 local terms energy: -179.806896 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -54.648 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.701710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785256 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.442 local terms energy: -187.344069 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -580.969785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976020 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -192.840 Base-Backbone interact. energy: -0.788 local terms energy: -170.046841 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -573.019503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441240 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.111 local terms energy: -181.115470 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -52.307 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -491.115904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.115904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.216322 (E_RNA) where: Base-Base interactions energy: -341.766 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.754 local terms energy: -148.696703 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -360.623220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.623220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.790684 (E_RNA) where: Base-Base interactions energy: -224.907 where: short stacking energy: -122.710 Base-Backbone interact. energy: 0.167 local terms energy: -136.050235 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -27.715 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -411.045732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.045732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.287645 (E_RNA) where: Base-Base interactions energy: -286.622 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.063 local terms energy: -124.601997 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -32.444 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: 285 Temperature: 1.350000 Total energy: -325.401598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.657321 (E_RNA) where: Base-Base interactions energy: -192.904 where: short stacking energy: -102.044 Base-Backbone interact. energy: -0.823 local terms energy: -131.930346 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -21.421 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -640.119770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.119770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.273361 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -196.411 Base-Backbone interact. energy: -0.358 local terms energy: -200.202091 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -632.775939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.775939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.828337 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -192.604 Base-Backbone interact. energy: -0.010 local terms energy: -196.882489 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -56.685 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -606.142705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.142705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426031 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -187.027 Base-Backbone interact. energy: -0.322 local terms energy: -179.592764 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -596.094476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202120 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -191.721 Base-Backbone interact. energy: -0.171 local terms energy: -172.622411 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -52.681 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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -589.783828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989480 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -181.503 Base-Backbone interact. energy: -0.986 local terms energy: -163.457885 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -52.841 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.206398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379429 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -192.007 Base-Backbone interact. energy: -0.413 local terms energy: -157.235146 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -377.277768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.277768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.841849 (E_RNA) where: Base-Base interactions energy: -249.928 where: short stacking energy: -122.996 Base-Backbone interact. energy: -1.217 local terms energy: -126.697029 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -24.016 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -440.724774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.724774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.043751 (E_RNA) where: Base-Base interactions energy: -301.295 where: short stacking energy: -144.364 Base-Backbone interact. energy: 0.408 local terms energy: -140.156415 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -37.673 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: 286 Temperature: 1.300000 Total energy: -342.255980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.255980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.579208 (E_RNA) where: Base-Base interactions energy: -210.889 where: short stacking energy: -115.136 Base-Backbone interact. energy: 0.420 local terms energy: -132.110558 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -26.069 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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -354.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.151984 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.453 local terms energy: -127.700183 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -20.358 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -636.248243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.248243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.325843 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -203.255 Base-Backbone interact. energy: -0.365 local terms energy: -189.059537 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -612.824335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.882864 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -188.663 Base-Backbone interact. energy: -0.891 local terms energy: -173.014915 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -53.459 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -617.567726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.567726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.703219 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -189.742 Base-Backbone interact. energy: -0.872 local terms energy: -180.596685 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -53.542 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: 287 Temperature: 1.050000 Total energy: -592.823869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.823869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050711 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -194.118 Base-Backbone interact. energy: -0.796 local terms energy: -173.804242 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -53.165 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -585.217247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217530 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.107 local terms energy: -171.365436 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.797701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.797701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064739 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.120 local terms energy: -155.646556 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -390.029245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.029245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.260744 (E_RNA) where: Base-Base interactions energy: -248.890 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.441 local terms energy: -140.930260 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -22.161 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -425.689230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.689230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.790644 (E_RNA) where: Base-Base interactions energy: -286.558 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.892 local terms energy: -138.340249 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -326.077863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.077863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.217524 (E_RNA) where: Base-Base interactions energy: -200.872 where: short stacking energy: -94.769 Base-Backbone interact. energy: 0.410 local terms energy: -125.754900 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -17.469 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -326.330893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.330893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.493578 (E_RNA) where: Base-Base interactions energy: -198.969 where: short stacking energy: -105.843 Base-Backbone interact. energy: -0.436 local terms energy: -127.088596 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -23.032 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -639.302890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.302890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.383451 (E_RNA) where: Base-Base interactions energy: -448.966 where: short stacking energy: -196.918 Base-Backbone interact. energy: -0.606 local terms energy: -189.812251 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -57.259 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -611.532455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.532455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.532455 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -195.722 Base-Backbone interact. energy: -0.147 local terms energy: -179.510749 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: -0.000 (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: 288 Temperature: 1.000000 Total energy: -610.236152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.236152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361821 (E_RNA) where: Base-Base interactions energy: -435.992 where: short stacking energy: -186.094 Base-Backbone interact. energy: 1.516 local terms energy: -175.885410 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -52.888 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -595.821252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951860 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -192.345 Base-Backbone interact. energy: -0.105 local terms energy: -174.917530 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -54.136 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -588.315671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590100 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -185.778 Base-Backbone interact. energy: -0.883 local terms energy: -169.313285 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -567.901796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989725 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -184.756 Base-Backbone interact. energy: -0.488 local terms energy: -157.381618 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -481.183337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.183337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.300489 (E_RNA) where: Base-Base interactions energy: -346.445 where: short stacking energy: -152.980 Base-Backbone interact. energy: 1.508 local terms energy: -136.363956 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -435.756664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.021660 (E_RNA) where: Base-Base interactions energy: -294.909 where: short stacking energy: -127.503 Base-Backbone interact. energy: -1.403 local terms energy: -139.709473 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -323.683514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.875874 (E_RNA) where: Base-Base interactions energy: -202.508 where: short stacking energy: -95.366 Base-Backbone interact. energy: -1.800 local terms energy: -119.567418 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -304.331358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.331358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.529782 (E_RNA) where: Base-Base interactions energy: -183.762 where: short stacking energy: -88.523 Base-Backbone interact. energy: 0.639 local terms energy: -121.406823 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -16.673 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -636.638674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.638674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.882741 (E_RNA) where: Base-Base interactions energy: -447.542 where: short stacking energy: -192.320 Base-Backbone interact. energy: -0.058 local terms energy: -189.282817 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -53.445 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -623.859658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.859658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.926258 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -193.746 Base-Backbone interact. energy: 1.069 local terms energy: -181.440247 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -599.762554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897872 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -190.434 Base-Backbone interact. energy: -0.881 local terms energy: -176.840767 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -52.722 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: 289 Temperature: 1.050000 Total energy: -603.734648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813907 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -187.613 Base-Backbone interact. energy: -0.007 local terms energy: -168.667010 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -589.975020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994736 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -175.781 Base-Backbone interact. energy: -0.023 local terms energy: -161.459386 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.748 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -578.191761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305323 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -180.315 Base-Backbone interact. energy: -0.100 local terms energy: -168.184490 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -48.093 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: 289 Temperature: 1.200000 Total energy: -490.556629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651140 (E_RNA) where: Base-Base interactions energy: -341.987 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.645 local terms energy: -148.018832 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -38.996 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -436.665416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.665416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.711740 (E_RNA) where: Base-Base interactions energy: -295.730 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.882 local terms energy: -140.099480 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -32.825 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -321.595395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.595395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.638442 (E_RNA) where: Base-Base interactions energy: -202.075 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.777 local terms energy: -118.786043 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -11.774 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: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -295.922409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.922409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.113419 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -91.370 Base-Backbone interact. energy: -2.133 local terms energy: -105.818154 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -18.073 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: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -633.327431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.327431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.360563 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -202.231 Base-Backbone interact. energy: -0.597 local terms energy: -189.205262 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -631.376075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.397046 (E_RNA) where: Base-Base interactions energy: -450.269 where: short stacking energy: -195.962 Base-Backbone interact. energy: -0.307 local terms energy: -180.821228 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -53.002 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -604.417906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.579475 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -190.477 Base-Backbone interact. energy: -0.466 local terms energy: -178.128496 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -606.202830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.202830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435831 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -192.261 Base-Backbone interact. energy: -0.459 local terms energy: -179.454625 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -598.985463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985463 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -187.362 Base-Backbone interact. energy: -0.219 local terms energy: -165.318105 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -566.782818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830851 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.904 local terms energy: -166.172265 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -51.792 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -496.681879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.681879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.945010 (E_RNA) where: Base-Base interactions energy: -333.446 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.422 local terms energy: -163.076465 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.304 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: 290 Temperature: 1.250000 Total energy: -495.207529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.207529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.446482 (E_RNA) where: Base-Base interactions energy: -338.158 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.397 local terms energy: -156.891382 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -43.150 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: 290 Temperature: 1.300000 Total energy: -334.843259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.843259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.180976 (E_RNA) where: Base-Base interactions energy: -210.023 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.347 local terms energy: -124.810869 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -300.326660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.326660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.423792 (E_RNA) where: Base-Base interactions energy: -189.251 where: short stacking energy: -101.486 Base-Backbone interact. energy: -0.343 local terms energy: -110.829841 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -19.344 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -616.951836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.951836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.211166 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -192.217 Base-Backbone interact. energy: -1.783 local terms energy: -186.282665 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -48.830 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -614.644259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.644259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.680222 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -188.178 Base-Backbone interact. energy: -0.218 local terms energy: -185.197147 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -595.077890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413298 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.398 local terms energy: -179.413557 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.452 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -597.522024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735445 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -193.428 Base-Backbone interact. energy: -1.241 local terms energy: -178.259732 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.845 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -596.958689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029623 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -191.843 Base-Backbone interact. energy: -0.253 local terms energy: -170.320075 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -572.222661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305964 (E_RNA) where: Base-Base interactions energy: -400.865 where: short stacking energy: -182.981 Base-Backbone interact. energy: -0.246 local terms energy: -171.194554 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -470.336046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.336046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.663329 (E_RNA) where: Base-Base interactions energy: -324.622 where: short stacking energy: -147.321 Base-Backbone interact. energy: 0.412 local terms energy: -146.453240 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -36.033 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -465.240467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.240467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.429197 (E_RNA) where: Base-Base interactions energy: -310.382 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.117 local terms energy: -154.930286 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -323.159141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.159141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.445762 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.578 local terms energy: -116.840268 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -19.824 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: 291 Temperature: 1.350000 Total energy: -311.429224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.429224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.899893 (E_RNA) where: Base-Base interactions energy: -189.429 where: short stacking energy: -102.407 Base-Backbone interact. energy: 0.146 local terms energy: -122.617190 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -24.442 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -631.742815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.742815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.759382 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -195.626 Base-Backbone interact. energy: -0.306 local terms energy: -187.785358 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -57.833 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -625.549864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.549864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.603157 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -200.260 Base-Backbone interact. energy: -1.055 local terms energy: -178.516642 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -53.351 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -620.461486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.461486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.709918 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -200.177 Base-Backbone interact. energy: 0.099 local terms energy: -193.484252 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -586.748669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859036 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.287 local terms energy: -171.520241 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.293 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: 292 Temperature: 1.100000 Total energy: -578.189693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.189693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.605216 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.502 local terms energy: -184.634132 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.998 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -586.432268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467650 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -181.064 Base-Backbone interact. energy: -0.141 local terms energy: -160.407036 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -55.400 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -449.972179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.972179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.208953 (E_RNA) where: Base-Base interactions energy: -308.306 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.490 local terms energy: -141.412697 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.403 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -475.969880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.969880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.058928 (E_RNA) where: Base-Base interactions energy: -342.763 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.074 local terms energy: -133.221292 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -317.876263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.876263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.065387 (E_RNA) where: Base-Base interactions energy: -192.264 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.179 local terms energy: -125.621833 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -26.313 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -317.277317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.277317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.405380 (E_RNA) where: Base-Base interactions energy: -213.857 where: short stacking energy: -101.221 Base-Backbone interact. energy: 1.198 local terms energy: -104.746627 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -19.279 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: 293 Temperature: 0.900000 Total energy: -625.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.704255 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -193.910 Base-Backbone interact. energy: -0.083 local terms energy: -191.943961 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -56.519 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -630.470279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.470279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.548584 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -201.854 Base-Backbone interact. energy: -1.836 local terms energy: -187.114566 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -608.517749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.517749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542421 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -192.050 Base-Backbone interact. energy: -1.908 local terms energy: -178.537400 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -54.338 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -604.493093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609183 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -200.125 Base-Backbone interact. energy: -0.002 local terms energy: -174.995295 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -52.451 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -579.192788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.272751 (E_RNA) where: Base-Base interactions energy: -413.602 where: short stacking energy: -179.260 Base-Backbone interact. energy: -0.733 local terms energy: -164.937020 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.578 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -579.082130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.110769 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -184.664 Base-Backbone interact. energy: -0.158 local terms energy: -155.332666 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -478.643594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.643594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.786252 (E_RNA) where: Base-Base interactions energy: -326.734 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.420 local terms energy: -151.631569 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -475.696263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.053245 (E_RNA) where: Base-Base interactions energy: -336.804 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.035 local terms energy: -139.214938 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -326.677316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.677316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.863288 (E_RNA) where: Base-Base interactions energy: -190.752 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.202 local terms energy: -135.908639 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -18.263 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -331.122893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.122893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.248910 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -104.709 Base-Backbone interact. energy: -1.069 local terms energy: -109.222976 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -17.568 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -633.474872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.474872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575464 (E_RNA) where: Base-Base interactions energy: -447.674 where: short stacking energy: -200.831 Base-Backbone interact. energy: -0.339 local terms energy: -185.562676 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -620.020155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.020155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.179388 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -186.157 Base-Backbone interact. energy: -0.069 local terms energy: -191.530326 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -56.465 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -611.010277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.260630 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -190.965 Base-Backbone interact. energy: -0.013 local terms energy: -182.287296 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -603.614270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728688 (E_RNA) where: Base-Base interactions energy: -424.692 where: short stacking energy: -184.827 Base-Backbone interact. energy: -0.018 local terms energy: -179.018735 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -52.099 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -596.125997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.125997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163770 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -188.854 Base-Backbone interact. energy: -0.371 local terms energy: -166.785119 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.178 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -580.452436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552238 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -189.717 Base-Backbone interact. energy: 1.185 local terms energy: -161.926176 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -53.236 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: 294 Temperature: 1.200000 Total energy: -524.371697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.371697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.542205 (E_RNA) where: Base-Base interactions energy: -373.191 where: short stacking energy: -165.011 Base-Backbone interact. energy: 0.054 local terms energy: -151.405831 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -46.471 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -455.712966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.712966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.948345 (E_RNA) where: Base-Base interactions energy: -304.080 where: short stacking energy: -126.474 Base-Backbone interact. energy: -1.097 local terms energy: -150.770971 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -34.956 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -312.633916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.633916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.657487 (E_RNA) where: Base-Base interactions energy: -207.824 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.357 local terms energy: -104.476148 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -18.971 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -304.252897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.389925 (E_RNA) where: Base-Base interactions energy: -185.189 where: short stacking energy: -86.231 Base-Backbone interact. energy: 1.328 local terms energy: -120.528480 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -634.037216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.037216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.037216 (E_RNA) where: Base-Base interactions energy: -449.078 where: short stacking energy: -196.712 Base-Backbone interact. energy: -0.374 local terms energy: -184.585549 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 0.950000 Total energy: -618.518420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.518420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.670602 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -197.801 Base-Backbone interact. energy: -1.133 local terms energy: -187.034691 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -590.214153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370239 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -179.125 Base-Backbone interact. energy: -0.828 local terms energy: -176.323450 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -603.655078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970644 (E_RNA) where: Base-Base interactions energy: -423.106 where: short stacking energy: -191.108 Base-Backbone interact. energy: 1.368 local terms energy: -182.232886 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -592.050715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.050715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059698 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -175.604 Base-Backbone interact. energy: -0.660 local terms energy: -179.801541 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -55.002 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -590.945966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059173 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -181.880 Base-Backbone interact. energy: -0.004 local terms energy: -175.205066 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -490.597388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.597388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.797304 (E_RNA) where: Base-Base interactions energy: -343.194 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.356 local terms energy: -147.246818 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -450.230163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.230163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.283171 (E_RNA) where: Base-Base interactions energy: -303.261 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.315 local terms energy: -146.706899 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -318.205980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.205980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.252932 (E_RNA) where: Base-Base interactions energy: -196.500 where: short stacking energy: -93.108 Base-Backbone interact. energy: -0.498 local terms energy: -121.255176 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -308.369882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.369882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.440073 (E_RNA) where: Base-Base interactions energy: -185.835 where: short stacking energy: -86.365 Base-Backbone interact. energy: -1.964 local terms energy: -120.641168 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -14.824 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -638.137565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.137565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.149570 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -194.256 Base-Backbone interact. energy: -0.459 local terms energy: -196.709171 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -639.269660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.269660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.339356 (E_RNA) where: Base-Base interactions energy: -458.670 where: short stacking energy: -196.116 Base-Backbone interact. energy: -0.585 local terms energy: -180.084005 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -52.177 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -606.719165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.749464 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -184.298 Base-Backbone interact. energy: -0.005 local terms energy: -184.295072 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -52.941 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -598.801684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.861427 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -183.961 Base-Backbone interact. energy: -1.123 local terms energy: -170.007010 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -56.237 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -593.502732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902017 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.231 local terms energy: -184.438110 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -56.454 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -586.448714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789411 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -183.986 Base-Backbone interact. energy: -0.435 local terms energy: -164.092910 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -505.225029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.225029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.709469 (E_RNA) where: Base-Base interactions energy: -345.809 where: short stacking energy: -159.843 Base-Backbone interact. energy: 0.010 local terms energy: -159.910500 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -462.333186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.333186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.402347 (E_RNA) where: Base-Base interactions energy: -323.147 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.031 local terms energy: -139.224051 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -39.874 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: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -341.607890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.607890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.127180 (E_RNA) where: Base-Base interactions energy: -214.999 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.109 local terms energy: -127.019130 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -316.851186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.851186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875570 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -99.077 Base-Backbone interact. energy: 1.765 local terms energy: -128.689643 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -20.336 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -635.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.689931 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -197.484 Base-Backbone interact. energy: -1.487 local terms energy: -198.423144 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -602.521802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.521802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.539339 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -182.453 Base-Backbone interact. energy: -0.040 local terms energy: -176.573943 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -606.581179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.581179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.703259 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -178.753 Base-Backbone interact. energy: -0.052 local terms energy: -183.877996 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -603.540797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.540797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703284 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -186.680 Base-Backbone interact. energy: -0.149 local terms energy: -175.968533 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -589.605115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.605115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707418 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -190.559 Base-Backbone interact. energy: -0.230 local terms energy: -172.240986 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -535.096825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.336440 (E_RNA) where: Base-Base interactions energy: -378.536 where: short stacking energy: -158.151 Base-Backbone interact. energy: -1.087 local terms energy: -155.713515 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -559.358197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.358197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358197 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.047 local terms energy: -167.390716 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: -0.000 (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: 297 Temperature: 1.250000 Total energy: -507.172407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.172407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.525581 (E_RNA) where: Base-Base interactions energy: -344.092 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.028 local terms energy: -163.405555 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -42.498 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: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -337.589541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.589541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.712952 (E_RNA) where: Base-Base interactions energy: -208.376 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.375 local terms energy: -128.961858 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -18.124 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -311.624759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.624759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.688755 (E_RNA) where: Base-Base interactions energy: -190.061 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.674 local terms energy: -120.953295 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -22.770 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -637.527312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.527312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.582521 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -193.585 Base-Backbone interact. energy: -0.432 local terms energy: -197.810734 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -608.004172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.004172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113218 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -180.770 Base-Backbone interact. energy: -0.455 local terms energy: -185.044995 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -604.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999748 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -193.554 Base-Backbone interact. energy: -0.006 local terms energy: -178.607111 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -600.789154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324248 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -186.753 Base-Backbone interact. energy: -0.433 local terms energy: -182.488050 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -572.286369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413366 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -183.536 Base-Backbone interact. energy: -0.007 local terms energy: -168.557443 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -53.131 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -519.664248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.664248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776693 (E_RNA) where: Base-Base interactions energy: -363.292 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.079 local terms energy: -156.405391 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -42.004 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -574.340941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382062 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -166.780 Base-Backbone interact. energy: -1.126 local terms energy: -170.866273 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -52.155 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: 298 Temperature: 1.250000 Total energy: -479.948137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.948137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.240398 (E_RNA) where: Base-Base interactions energy: -357.204 where: short stacking energy: -164.620 Base-Backbone interact. energy: -1.895 local terms energy: -121.142113 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -47.598 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: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -355.889954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.889954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.252014 (E_RNA) where: Base-Base interactions energy: -228.119 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.515 local terms energy: -127.617492 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -21.653 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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -297.612387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.612387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.248732 (E_RNA) where: Base-Base interactions energy: -182.367 where: short stacking energy: -95.042 Base-Backbone interact. energy: -1.865 local terms energy: -114.016635 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -624.421240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.421240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.565528 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -197.772 Base-Backbone interact. energy: 0.634 local terms energy: -193.202229 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -55.533 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: 299 Temperature: 0.950000 Total energy: -629.084630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.084630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.142929 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -199.818 Base-Backbone interact. energy: 0.895 local terms energy: -188.124458 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -52.970 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -612.315623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.315623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325481 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -189.038 Base-Backbone interact. energy: -0.187 local terms energy: -181.566789 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -52.158 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -606.604716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.604716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688405 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -186.265 Base-Backbone interact. energy: -0.622 local terms energy: -175.506361 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -55.326 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: 299 Temperature: 1.100000 Total energy: -588.158178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.163512 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -183.357 Base-Backbone interact. energy: 0.150 local terms energy: -177.101180 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -53.714 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -580.545485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.545485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802631 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -179.587 Base-Backbone interact. energy: -0.440 local terms energy: -170.176141 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -527.129247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.129247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.302234 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.979 local terms energy: -159.404184 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.433 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: 299 Temperature: 1.250000 Total energy: -502.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.206618 (E_RNA) where: Base-Base interactions energy: -340.137 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.339 local terms energy: -162.730592 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -42.008 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -357.310554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.310554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.620493 (E_RNA) where: Base-Base interactions energy: -227.866 where: short stacking energy: -106.193 Base-Backbone interact. energy: -0.196 local terms energy: -129.558215 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -23.915 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: 299 Temperature: 1.350000 Total energy: -310.466815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.466815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.499757 (E_RNA) where: Base-Base interactions energy: -197.044 where: short stacking energy: -95.636 Base-Backbone interact. energy: -0.374 local terms energy: -113.081726 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -16.519 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -628.720805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.720805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.725086 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -193.343 Base-Backbone interact. energy: -0.407 local terms energy: -189.906362 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -56.366 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: 300 Temperature: 0.950000 Total energy: -619.373547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.373547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.478689 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -196.140 Base-Backbone interact. energy: -0.825 local terms energy: -180.561015 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -54.013 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -614.365942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.365942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.582560 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -189.082 Base-Backbone interact. energy: -0.760 local terms energy: -187.762345 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -593.864407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990306 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -184.271 Base-Backbone interact. energy: -0.223 local terms energy: -168.694480 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -580.920189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.920189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311325 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.076 local terms energy: -173.089045 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.501 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: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -577.618965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718505 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -181.800 Base-Backbone interact. energy: -0.024 local terms energy: -172.286661 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -56.963 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: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -519.665272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.665272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.149559 (E_RNA) where: Base-Base interactions energy: -360.424 where: short stacking energy: -163.769 Base-Backbone interact. energy: 1.083 local terms energy: -160.808978 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -494.456680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.456680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.475165 (E_RNA) where: Base-Base interactions energy: -349.012 where: short stacking energy: -155.023 Base-Backbone interact. energy: -1.064 local terms energy: -144.399077 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -44.115 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: 300 Temperature: 1.300000 Total energy: -332.748607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.748607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.756955 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.337 local terms energy: -120.767220 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -20.054 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -332.872164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.872164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.936401 (E_RNA) where: Base-Base interactions energy: -208.594 where: short stacking energy: -94.414 Base-Backbone interact. energy: -1.609 local terms energy: -122.733973 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -22.390 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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -634.040812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.040812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.351418 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -193.122 Base-Backbone interact. energy: -1.320 local terms energy: -191.088967 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -641.662622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.662622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.680814 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -194.739 Base-Backbone interact. energy: -0.039 local terms energy: -198.443959 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -602.815511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.928921 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -183.910 Base-Backbone interact. energy: -0.006 local terms energy: -171.565948 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -50.773 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: 301 Temperature: 1.050000 Total energy: -600.122664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.402568 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -182.841 Base-Backbone interact. energy: -0.814 local terms energy: -177.985010 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -51.050 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -592.611026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611746 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -185.184 Base-Backbone interact. energy: -1.327 local terms energy: -179.351181 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -540.481947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095479 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -180.173 Base-Backbone interact. energy: -0.758 local terms energy: -153.247080 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -46.790 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: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -559.529413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872475 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.261 local terms energy: -161.543389 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.204 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -489.522329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.522329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722020 (E_RNA) where: Base-Base interactions energy: -339.031 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.066 local terms energy: -150.624829 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -319.920264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.920264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.010797 (E_RNA) where: Base-Base interactions energy: -199.084 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.439 local terms energy: -120.487665 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -13.501 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -351.522604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.187645 (E_RNA) where: Base-Base interactions energy: -218.447 where: short stacking energy: -110.194 Base-Backbone interact. energy: 0.028 local terms energy: -133.768192 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -28.119 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -628.054488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.081246 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -202.975 Base-Backbone interact. energy: -1.981 local terms energy: -191.888487 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -55.205 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -618.653842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.653842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.653842 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -187.828 Base-Backbone interact. energy: -0.025 local terms energy: -185.647274 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: -0.000 (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: 302 Temperature: 1.000000 Total energy: -619.338849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.338849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.345532 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -203.466 Base-Backbone interact. energy: 1.483 local terms energy: -185.251319 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -603.059589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.059589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106028 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -185.064 Base-Backbone interact. energy: -0.815 local terms energy: -175.088290 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -53.691 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: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -559.523977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.871382 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.114 local terms energy: -170.721954 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -582.050742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179944 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -175.645 Base-Backbone interact. energy: -0.694 local terms energy: -169.621630 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -510.360102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.360102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.422198 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -163.418 Base-Backbone interact. energy: 0.448 local terms energy: -152.365281 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -45.186 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.197137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.197137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262085 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -164.136 Base-Backbone interact. energy: -1.073 local terms energy: -166.439955 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -362.349330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.349330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.431165 (E_RNA) where: Base-Base interactions energy: -237.135 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.658 local terms energy: -124.638307 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -335.282987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.282987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.434229 (E_RNA) where: Base-Base interactions energy: -223.726 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.476 local terms energy: -111.232345 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -21.408 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -610.361736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.361736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361736 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -191.633 Base-Backbone interact. energy: -0.107 local terms energy: -183.827270 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 0.950000 Total energy: -629.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.165374 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -201.050 Base-Backbone interact. energy: -0.286 local terms energy: -187.843125 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -53.356 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -600.305510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358035 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -190.519 Base-Backbone interact. energy: -0.444 local terms energy: -175.327727 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.486 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: 303 Temperature: 1.050000 Total energy: -605.275677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.325922 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -189.670 Base-Backbone interact. energy: -1.798 local terms energy: -178.008373 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -555.601739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.601739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803151 (E_RNA) where: Base-Base interactions energy: -401.458 where: short stacking energy: -180.594 Base-Backbone interact. energy: 0.484 local terms energy: -154.829411 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.799 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -575.034597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161157 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -177.183 Base-Backbone interact. energy: -0.115 local terms energy: -177.149043 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -52.585 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: 303 Temperature: 1.200000 Total energy: -497.705009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.705009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.294566 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.239 local terms energy: -157.009508 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -48.503 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -571.610646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752453 (E_RNA) where: Base-Base interactions energy: -409.451 where: short stacking energy: -178.513 Base-Backbone interact. energy: -0.935 local terms energy: -161.367224 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.026 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: 303 Temperature: 1.300000 Total energy: -331.521938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.521938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.015553 (E_RNA) where: Base-Base interactions energy: -213.877 where: short stacking energy: -86.402 Base-Backbone interact. energy: -1.084 local terms energy: -117.054831 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -13.943 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -324.929673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.929673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.183883 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.461 local terms energy: -115.286652 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -15.141 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: 304 Temperature: 0.900000 Total energy: -617.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.460205 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -189.437 Base-Backbone interact. energy: -0.372 local terms energy: -191.080701 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -623.676538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.676538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.753053 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -199.198 Base-Backbone interact. energy: -0.003 local terms energy: -193.594394 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -611.165540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.165540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.187628 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -195.351 Base-Backbone interact. energy: 0.193 local terms energy: -173.925471 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -52.896 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: 304 Temperature: 1.050000 Total energy: -599.736925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813685 (E_RNA) where: Base-Base interactions energy: -417.775 where: short stacking energy: -182.900 Base-Backbone interact. energy: -0.341 local terms energy: -181.697773 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -583.916404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094265 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.695 local terms energy: -181.143348 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -53.005 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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -539.256021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.256021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462488 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.752 local terms energy: -162.101056 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -45.521 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -581.676922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.676922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920557 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -166.906 Base-Backbone interact. energy: -1.034 local terms energy: -174.040548 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.716 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -464.201239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.201239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383638 (E_RNA) where: Base-Base interactions energy: -323.015 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.649 local terms energy: -140.720229 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -365.012662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.012662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.591973 (E_RNA) where: Base-Base interactions energy: -227.473 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.474 local terms energy: -137.644882 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -312.095732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.095732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.420690 (E_RNA) where: Base-Base interactions energy: -191.710 where: short stacking energy: -100.193 Base-Backbone interact. energy: -0.203 local terms energy: -120.508041 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -14.730 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -633.821201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.821201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.976779 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -192.997 Base-Backbone interact. energy: -0.436 local terms energy: -194.814180 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -625.600655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.600655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.767400 (E_RNA) where: Base-Base interactions energy: -438.784 where: short stacking energy: -190.908 Base-Backbone interact. energy: -0.296 local terms energy: -186.686576 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -611.752425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.752425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.997124 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -190.638 Base-Backbone interact. energy: 0.047 local terms energy: -181.339491 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -54.461 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -600.540725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729926 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -186.003 Base-Backbone interact. energy: -0.493 local terms energy: -181.047265 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -55.764 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: 305 Temperature: 1.100000 Total energy: -585.539579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689957 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -170.101 Base-Backbone interact. energy: -1.973 local terms energy: -174.057873 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -581.247942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.247942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741447 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -183.406 Base-Backbone interact. energy: 3.084 local terms energy: -183.988731 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -511.041785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.041785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242686 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.131 local terms energy: -152.931363 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -474.342411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.433647 (E_RNA) where: Base-Base interactions energy: -313.724 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.404 local terms energy: -160.305510 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -346.906592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.079932 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -106.196 Base-Backbone interact. energy: -0.279 local terms energy: -124.174250 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -313.899356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.899356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.941210 (E_RNA) where: Base-Base interactions energy: -213.735 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.342 local terms energy: -99.863617 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -21.089 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -630.283994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.283994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.350429 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -199.729 Base-Backbone interact. energy: -0.688 local terms energy: -200.718005 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -627.717711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.751354 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -187.841 Base-Backbone interact. energy: -0.394 local terms energy: -193.368037 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -51.749 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: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -616.827905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.827905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.005484 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -189.544 Base-Backbone interact. energy: 0.387 local terms energy: -187.362115 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -53.839 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -601.978484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.978484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979085 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -189.981 Base-Backbone interact. energy: -0.352 local terms energy: -175.042591 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -586.250792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.363242 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -176.199 Base-Backbone interact. energy: -1.782 local terms energy: -173.636880 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.031 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -578.933684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978535 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -175.487 Base-Backbone interact. energy: -3.011 local terms energy: -164.825067 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -525.927280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.927280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.562045 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.246 local terms energy: -150.868346 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -475.604363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.604363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.706062 (E_RNA) where: Base-Base interactions energy: -329.090 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.857 local terms energy: -145.759211 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -356.105197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.105197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.276091 (E_RNA) where: Base-Base interactions energy: -226.961 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.235 local terms energy: -129.080299 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -24.078 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: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -317.034598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.034598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.206581 (E_RNA) where: Base-Base interactions energy: -199.462 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.212 local terms energy: -117.532200 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -22.232 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -622.800152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.800152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.877473 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -197.473 Base-Backbone interact. energy: -0.872 local terms energy: -178.137054 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -53.385 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -624.082615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.082615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.107065 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -197.756 Base-Backbone interact. energy: -0.173 local terms energy: -180.681486 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -52.388 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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -601.143265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.143265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.204292 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -183.610 Base-Backbone interact. energy: -0.054 local terms energy: -180.717470 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -56.197 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -595.951301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039639 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -182.775 Base-Backbone interact. energy: 0.079 local terms energy: -174.489580 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.369 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -571.181370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337511 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.118 local terms energy: -162.438609 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -562.417767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429960 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.265 local terms energy: -164.633283 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -520.897998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.897998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.277645 (E_RNA) where: Base-Base interactions energy: -378.653 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.258 local terms energy: -142.366496 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -450.729004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.729004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.909902 (E_RNA) where: Base-Base interactions energy: -314.865 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.229 local terms energy: -135.815690 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -36.470 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: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -407.575358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.575358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.721370 (E_RNA) where: Base-Base interactions energy: -266.089 where: short stacking energy: -119.620 Base-Backbone interact. energy: -1.547 local terms energy: -140.085883 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -31.701 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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -309.359731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.359731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.585690 (E_RNA) where: Base-Base interactions energy: -198.991 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.283 local terms energy: -110.312651 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -29.487 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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -648.901968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.901968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.903276 (E_RNA) where: Base-Base interactions energy: -451.294 where: short stacking energy: -202.689 Base-Backbone interact. energy: -0.848 local terms energy: -196.760721 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -53.053 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -628.152162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.152162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.159728 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -191.314 Base-Backbone interact. energy: -0.314 local terms energy: -199.850397 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -608.092376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.092376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.263538 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -193.684 Base-Backbone interact. energy: -0.491 local terms energy: -181.482468 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -54.278 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: 308 Temperature: 1.050000 Total energy: -596.840442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.840442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896075 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -183.607 Base-Backbone interact. energy: -0.122 local terms energy: -170.345263 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -577.231972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727257 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -183.970 Base-Backbone interact. energy: -0.091 local terms energy: -165.363504 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -571.345619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989530 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.829 local terms energy: -173.533116 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -496.812068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.861344 (E_RNA) where: Base-Base interactions energy: -340.788 where: short stacking energy: -153.631 Base-Backbone interact. energy: 3.384 local terms energy: -159.457908 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -37.770 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -469.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.020534 (E_RNA) where: Base-Base interactions energy: -322.571 where: short stacking energy: -150.229 Base-Backbone interact. energy: -2.023 local terms energy: -145.426488 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -36.423 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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -400.040538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.040538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.238267 (E_RNA) where: Base-Base interactions energy: -265.351 where: short stacking energy: -130.688 Base-Backbone interact. energy: -0.079 local terms energy: -134.807297 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -33.358 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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -334.738783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.738783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.879232 (E_RNA) where: Base-Base interactions energy: -212.702 where: short stacking energy: -92.976 Base-Backbone interact. energy: -1.689 local terms energy: -120.488534 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -636.045371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.045371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.280762 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -200.708 Base-Backbone interact. energy: -0.690 local terms energy: -194.242010 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -630.451017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.451017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.576682 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -199.057 Base-Backbone interact. energy: -1.275 local terms energy: -184.577178 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -610.634826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.634826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684592 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -190.589 Base-Backbone interact. energy: -0.042 local terms energy: -180.324566 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -595.301204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.335466 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -192.352 Base-Backbone interact. energy: -0.402 local terms energy: -171.367995 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -571.679413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820596 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.895 local terms energy: -163.862586 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -564.521866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.521866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.875768 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -181.543 Base-Backbone interact. energy: -1.266 local terms energy: -155.807903 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -486.370622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.370622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.508221 (E_RNA) where: Base-Base interactions energy: -342.794 where: short stacking energy: -152.075 Base-Backbone interact. energy: -1.084 local terms energy: -142.629870 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.447 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -457.176560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.176560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.475056 (E_RNA) where: Base-Base interactions energy: -319.710 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.478 local terms energy: -137.287494 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -405.524107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.524107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.752673 (E_RNA) where: Base-Base interactions energy: -269.479 where: short stacking energy: -117.454 Base-Backbone interact. energy: 0.483 local terms energy: -136.756598 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -28.471 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -305.165665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.165665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.341875 (E_RNA) where: Base-Base interactions energy: -180.686 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.498 local terms energy: -124.158309 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -10.658 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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -637.796818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.796818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.970593 (E_RNA) where: Base-Base interactions energy: -453.341 where: short stacking energy: -197.150 Base-Backbone interact. energy: -0.285 local terms energy: -184.345240 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -628.852186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.852186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.863425 (E_RNA) where: Base-Base interactions energy: -445.058 where: short stacking energy: -193.783 Base-Backbone interact. energy: 0.710 local terms energy: -184.515793 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -604.328725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353863 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -187.047 Base-Backbone interact. energy: -0.523 local terms energy: -175.383998 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -55.864 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -596.776161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.868702 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -189.887 Base-Backbone interact. energy: -0.382 local terms energy: -174.176645 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -53.154 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -587.011789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.011789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541160 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -177.426 Base-Backbone interact. energy: -0.595 local terms energy: -166.614522 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -571.509128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.709931 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -177.994 Base-Backbone interact. energy: -0.011 local terms energy: -170.214936 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -475.767749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.767749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.454630 (E_RNA) where: Base-Base interactions energy: -338.565 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.408 local terms energy: -137.481715 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -37.261 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -465.350301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.350301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.372656 (E_RNA) where: Base-Base interactions energy: -328.364 where: short stacking energy: -128.596 Base-Backbone interact. energy: 0.422 local terms energy: -137.430945 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -30.904 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: 310 Temperature: 1.300000 Total energy: -396.162687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.162687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.536737 (E_RNA) where: Base-Base interactions energy: -271.238 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.139 local terms energy: -125.159786 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -32.020 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -290.138771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.138771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.190095 (E_RNA) where: Base-Base interactions energy: -181.787 where: short stacking energy: -75.088 Base-Backbone interact. energy: 0.440 local terms energy: -108.842894 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -5.905 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -636.053052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.053052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.211591 (E_RNA) where: Base-Base interactions energy: -447.214 where: short stacking energy: -193.453 Base-Backbone interact. energy: -0.003 local terms energy: -188.994100 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -624.448390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.448390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.448390 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -190.986 Base-Backbone interact. energy: 0.276 local terms energy: -179.681134 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.902 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -616.805729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.805729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.927833 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -194.275 Base-Backbone interact. energy: -0.361 local terms energy: -187.165363 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -53.590 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -610.001468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013163 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -188.192 Base-Backbone interact. energy: -0.136 local terms energy: -175.781378 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -52.934 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -599.584107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618361 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -188.421 Base-Backbone interact. energy: -1.015 local terms energy: -172.335155 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -53.660 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -569.734557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167365 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.209 local terms energy: -175.173481 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -498.402795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.732814 (E_RNA) where: Base-Base interactions energy: -363.796 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.154 local terms energy: -134.783087 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -45.490 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: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -460.343729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.343729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.417488 (E_RNA) where: Base-Base interactions energy: -316.418 where: short stacking energy: -135.844 Base-Backbone interact. energy: 1.119 local terms energy: -145.118712 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -411.892384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.892384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.213292 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -140.044 Base-Backbone interact. energy: -0.602 local terms energy: -146.975080 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -315.505125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.505125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.541874 (E_RNA) where: Base-Base interactions energy: -201.723 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.708 local terms energy: -113.111449 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -24.879 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -631.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.972706 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -187.963 Base-Backbone interact. energy: -0.586 local terms energy: -192.675705 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -617.968428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.968428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.972529 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -196.558 Base-Backbone interact. energy: -0.965 local terms energy: -184.066445 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -608.301926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.301926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.374792 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -192.848 Base-Backbone interact. energy: -0.429 local terms energy: -168.289082 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -595.223204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.223204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261971 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -191.376 Base-Backbone interact. energy: -0.491 local terms energy: -174.215066 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -603.300159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425662 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -184.040 Base-Backbone interact. energy: -0.294 local terms energy: -174.634078 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -55.666 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -571.004730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226848 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.075 local terms energy: -169.178692 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -52.441 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -504.649025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.649025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.834236 (E_RNA) where: Base-Base interactions energy: -342.627 where: short stacking energy: -153.753 Base-Backbone interact. energy: 0.509 local terms energy: -162.716104 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -447.422397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.422397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.707732 (E_RNA) where: Base-Base interactions energy: -308.945 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.581 local terms energy: -138.181949 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -33.487 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -400.505677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.505677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.559021 (E_RNA) where: Base-Base interactions energy: -259.873 where: short stacking energy: -108.260 Base-Backbone interact. energy: -0.656 local terms energy: -140.029984 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -28.683 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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -315.091846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.091846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.286325 (E_RNA) where: Base-Base interactions energy: -192.377 where: short stacking energy: -92.779 Base-Backbone interact. energy: 0.575 local terms energy: -123.484133 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -26.049 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -616.581778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.581778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.719428 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -187.707 Base-Backbone interact. energy: -0.371 local terms energy: -188.364450 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.941 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -618.471316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.471316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.563441 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -181.701 Base-Backbone interact. energy: 0.403 local terms energy: -181.960569 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -53.299 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -608.841505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.841505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986323 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -192.671 Base-Backbone interact. energy: -0.606 local terms energy: -170.196086 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.372 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: 313 Temperature: 1.050000 Total energy: -594.543182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658043 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -180.981 Base-Backbone interact. energy: -0.624 local terms energy: -181.168772 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -47.859 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -595.775562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.775562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890369 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -188.066 Base-Backbone interact. energy: -0.015 local terms energy: -166.249560 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -572.973393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155757 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -173.572 Base-Backbone interact. energy: 1.114 local terms energy: -172.105667 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -55.102 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -545.746948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.158565 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.253 local terms energy: -177.860886 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -47.710 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: 313 Temperature: 1.250000 Total energy: -453.069496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.069496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.826642 (E_RNA) where: Base-Base interactions energy: -312.379 where: short stacking energy: -132.824 Base-Backbone interact. energy: -1.169 local terms energy: -140.279313 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -430.367269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.367269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.826301 (E_RNA) where: Base-Base interactions energy: -321.167 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.259 local terms energy: -109.400414 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -34.807 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -301.008673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.008673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.151473 (E_RNA) where: Base-Base interactions energy: -188.339 where: short stacking energy: -93.381 Base-Backbone interact. energy: -0.191 local terms energy: -112.620853 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -20.473 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -622.549369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.549369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.755603 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -194.887 Base-Backbone interact. energy: 0.056 local terms energy: -190.082990 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -613.283097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.283097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.283097 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -186.534 Base-Backbone interact. energy: -0.621 local terms energy: -178.116210 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -627.081005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.081005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.081005 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.334 local terms energy: -186.626491 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -605.471872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.543763 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -187.031 Base-Backbone interact. energy: -0.038 local terms energy: -178.462448 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -590.793200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925615 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -196.359 Base-Backbone interact. energy: -0.077 local terms energy: -175.603156 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -55.855 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: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -583.217727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.369506 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -183.229 Base-Backbone interact. energy: -0.396 local terms energy: -163.186475 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -531.033127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.033127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.112407 (E_RNA) where: Base-Base interactions energy: -376.526 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.423 local terms energy: -154.163942 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -452.218861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.218861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.315659 (E_RNA) where: Base-Base interactions energy: -305.052 where: short stacking energy: -137.976 Base-Backbone interact. energy: -1.318 local terms energy: -145.945179 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -408.343751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.343751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.969432 (E_RNA) where: Base-Base interactions energy: -272.741 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.915 local terms energy: -135.312748 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -333.115550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.115550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.582105 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -103.267 Base-Backbone interact. energy: -0.907 local terms energy: -111.572884 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -632.233053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.233053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.233053 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -198.958 Base-Backbone interact. energy: -0.005 local terms energy: -184.358445 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -619.321145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.321145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.341926 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -193.458 Base-Backbone interact. energy: -1.176 local terms energy: -182.741924 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -54.286 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: 315 Temperature: 1.000000 Total energy: -610.650793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.666866 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -193.444 Base-Backbone interact. energy: -0.061 local terms energy: -197.902768 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -56.112 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -606.578989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584537 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -192.001 Base-Backbone interact. energy: 1.359 local terms energy: -177.343686 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -578.114594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.605705 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -178.568 Base-Backbone interact. energy: -0.303 local terms energy: -165.242917 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.416 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -532.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.484643 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.071 local terms energy: -150.402033 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -586.709524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922495 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -184.842 Base-Backbone interact. energy: -0.017 local terms energy: -173.229333 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -475.514137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.514137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982479 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -150.132 Base-Backbone interact. energy: -1.481 local terms energy: -150.088880 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -413.357016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.357016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.607229 (E_RNA) where: Base-Base interactions energy: -287.176 where: short stacking energy: -122.568 Base-Backbone interact. energy: -1.787 local terms energy: -124.643655 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -35.663 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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -323.783556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.783556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.783556 (E_RNA) where: Base-Base interactions energy: -205.433 where: short stacking energy: -89.657 Base-Backbone interact. energy: 0.546 local terms energy: -118.896103 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -627.911194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.911194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.962356 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -196.320 Base-Backbone interact. energy: -0.361 local terms energy: -183.867726 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -613.057420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.057420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.090512 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -194.080 Base-Backbone interact. energy: 0.415 local terms energy: -182.547404 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -623.189416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.189416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.264585 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -181.606 Base-Backbone interact. energy: -0.321 local terms energy: -185.801069 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -46.819 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: 316 Temperature: 1.050000 Total energy: -580.643400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024112 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.646 local terms energy: -178.568549 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -50.507 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -588.091989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206671 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -185.232 Base-Backbone interact. energy: -0.434 local terms energy: -165.551463 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -534.192871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.192871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.630110 (E_RNA) where: Base-Base interactions energy: -373.202 where: short stacking energy: -173.670 Base-Backbone interact. energy: 0.607 local terms energy: -162.035154 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -575.474050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141154 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -186.080 Base-Backbone interact. energy: -0.116 local terms energy: -165.815441 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -487.165028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.165028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.292071 (E_RNA) where: Base-Base interactions energy: -334.541 where: short stacking energy: -143.670 Base-Backbone interact. energy: -1.651 local terms energy: -151.100564 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -38.639 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -408.485699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.485699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.062845 (E_RNA) where: Base-Base interactions energy: -284.004 where: short stacking energy: -111.600 Base-Backbone interact. energy: 2.560 local terms energy: -127.618391 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -322.269021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.269021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.313991 (E_RNA) where: Base-Base interactions energy: -203.049 where: short stacking energy: -100.651 Base-Backbone interact. energy: 1.004 local terms energy: -120.268278 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -626.423816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.423816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.881361 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -191.325 Base-Backbone interact. energy: -0.237 local terms energy: -192.701726 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -614.141550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.141550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.261129 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -189.630 Base-Backbone interact. energy: -0.004 local terms energy: -188.950099 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -607.051322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.145129 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -192.571 Base-Backbone interact. energy: -0.955 local terms energy: -173.366999 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -606.615573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.615573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.715106 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -192.452 Base-Backbone interact. energy: -0.243 local terms energy: -180.359570 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -54.874 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: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -586.515950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833657 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -184.078 Base-Backbone interact. energy: -0.347 local terms energy: -177.018340 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -52.283 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: 317 Temperature: 1.150000 Total energy: -567.629060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692431 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -181.726 Base-Backbone interact. energy: -0.021 local terms energy: -163.460366 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -52.974 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -514.623857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.623857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757536 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -163.566 Base-Backbone interact. energy: -1.352 local terms energy: -144.182764 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -46.374 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -414.272313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.272313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.457300 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.854 local terms energy: -141.897174 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -28.268 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -443.948457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.948457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.975889 (E_RNA) where: Base-Base interactions energy: -320.575 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.853 local terms energy: -122.548215 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -30.379 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: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -315.606601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.606601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.665939 (E_RNA) where: Base-Base interactions energy: -192.354 where: short stacking energy: -102.072 Base-Backbone interact. energy: -1.149 local terms energy: -122.162520 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -18.053 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -627.224861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.224861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.281788 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -190.330 Base-Backbone interact. energy: -0.109 local terms energy: -189.972150 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -53.156 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -613.576312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.576312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.639800 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -196.372 Base-Backbone interact. energy: -0.025 local terms energy: -184.911786 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -607.635306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.635306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.761686 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -189.520 Base-Backbone interact. energy: -0.343 local terms energy: -172.105051 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -612.167476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.167476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215410 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -192.265 Base-Backbone interact. energy: -0.101 local terms energy: -184.219415 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -585.793735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814498 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -185.203 Base-Backbone interact. energy: 0.589 local terms energy: -174.952143 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -561.883672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.883672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921375 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.557 local terms energy: -161.805899 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -536.179635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.215251 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.385 local terms energy: -160.295348 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -398.500203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.500203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.777628 (E_RNA) where: Base-Base interactions energy: -270.194 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.433 local terms energy: -128.149879 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -361.986596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.986596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.094951 (E_RNA) where: Base-Base interactions energy: -225.161 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.216 local terms energy: -136.717788 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -29.004 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -338.617762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.617762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.731126 (E_RNA) where: Base-Base interactions energy: -219.605 where: short stacking energy: -97.992 Base-Backbone interact. energy: 0.886 local terms energy: -120.011600 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -19.764 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -631.260901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.260901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.293788 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -193.480 Base-Backbone interact. energy: -0.020 local terms energy: -190.050847 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -53.023 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -623.299453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.299453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.510505 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -203.873 Base-Backbone interact. energy: -1.263 local terms energy: -188.674623 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -56.822 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -625.002043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.002043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.049264 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -198.959 Base-Backbone interact. energy: -0.031 local terms energy: -185.899119 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -610.369613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.369613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471407 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -185.360 Base-Backbone interact. energy: -0.243 local terms energy: -176.358797 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -53.054 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: 319 Temperature: 1.100000 Total energy: -583.468424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487810 (E_RNA) where: Base-Base interactions energy: -411.997 where: short stacking energy: -180.194 Base-Backbone interact. energy: -0.297 local terms energy: -171.193956 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -48.305 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -542.068276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.387737 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -165.412 Base-Backbone interact. energy: 1.508 local terms energy: -169.574836 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -46.390 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -563.745470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877396 (E_RNA) where: Base-Base interactions energy: -387.905 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.330 local terms energy: -175.642673 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -48.873 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: 319 Temperature: 1.250000 Total energy: -405.520169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.520169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.619895 (E_RNA) where: Base-Base interactions energy: -283.772 where: short stacking energy: -132.494 Base-Backbone interact. energy: 0.469 local terms energy: -122.316619 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -29.459 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: 319 Temperature: 1.300000 Total energy: -360.975248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.975248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.276323 (E_RNA) where: Base-Base interactions energy: -231.775 where: short stacking energy: -121.611 Base-Backbone interact. energy: 0.246 local terms energy: -129.747426 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -29.737 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -318.946066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.946066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.407088 (E_RNA) where: Base-Base interactions energy: -199.346 where: short stacking energy: -108.184 Base-Backbone interact. energy: 1.370 local terms energy: -121.431165 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -19.581 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -629.733245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.733245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.830902 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -194.058 Base-Backbone interact. energy: -0.024 local terms energy: -190.628562 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -53.439 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -618.989914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.989914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.409782 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -199.791 Base-Backbone interact. energy: -0.637 local terms energy: -185.500526 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -55.354 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -614.948707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.948707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.159817 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -192.156 Base-Backbone interact. energy: -0.280 local terms energy: -183.898953 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -606.157899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230723 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -190.182 Base-Backbone interact. energy: -1.043 local terms energy: -169.477906 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -597.608268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.608268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.700887 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -184.115 Base-Backbone interact. energy: -0.457 local terms energy: -179.500098 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -52.146 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -514.476619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.476619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.785310 (E_RNA) where: Base-Base interactions energy: -352.091 where: short stacking energy: -164.261 Base-Backbone interact. energy: 0.268 local terms energy: -162.961572 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -47.540 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -565.681566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.699090 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.742 local terms energy: -172.339027 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -55.034 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: 320 Temperature: 1.250000 Total energy: -412.012678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.012678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.135398 (E_RNA) where: Base-Base interactions energy: -272.822 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.207 local terms energy: -139.105772 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -25.905 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: 320 Temperature: 1.300000 Total energy: -327.598952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.598952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.812350 (E_RNA) where: Base-Base interactions energy: -216.565 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.622 local terms energy: -110.625971 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -23.719 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -325.331524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.331524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.334692 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -99.520 Base-Backbone interact. energy: 0.896 local terms energy: -132.509616 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -15.762 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -625.944413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.944413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.949526 (E_RNA) where: Base-Base interactions energy: -452.019 where: short stacking energy: -202.590 Base-Backbone interact. energy: -0.284 local terms energy: -173.646821 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -619.430722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.430722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.815579 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -193.280 Base-Backbone interact. energy: -0.176 local terms energy: -178.195824 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -54.207 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: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -612.992597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.002155 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.738 local terms energy: -174.780285 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -603.845912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.845912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.011396 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -190.640 Base-Backbone interact. energy: 1.446 local terms energy: -174.701892 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -594.139223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283946 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -190.128 Base-Backbone interact. energy: -0.387 local terms energy: -168.917114 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -52.264 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -577.390830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688777 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.519 local terms energy: -177.727497 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -530.785382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.785382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.930275 (E_RNA) where: Base-Base interactions energy: -386.850 where: short stacking energy: -156.557 Base-Backbone interact. energy: 0.283 local terms energy: -144.362584 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -410.480526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.480526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.761654 (E_RNA) where: Base-Base interactions energy: -273.343 where: short stacking energy: -122.369 Base-Backbone interact. energy: 0.079 local terms energy: -137.497130 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -27.705 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: 321 Temperature: 1.300000 Total energy: -341.344718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.344718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.389945 (E_RNA) where: Base-Base interactions energy: -204.532 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.680 local terms energy: -136.178325 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -345.535600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.535600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.552342 (E_RNA) where: Base-Base interactions energy: -211.455 where: short stacking energy: -105.993 Base-Backbone interact. energy: 1.735 local terms energy: -135.832052 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -17.722 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -632.365912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.365912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.525910 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -201.571 Base-Backbone interact. energy: -0.608 local terms energy: -188.873418 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -56.952 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -625.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.648960 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -187.601 Base-Backbone interact. energy: -1.318 local terms energy: -190.710823 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -616.062311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.062311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.138009 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -182.858 Base-Backbone interact. energy: 1.087 local terms energy: -182.963853 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -588.966082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026065 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.522 local terms energy: -164.585695 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -597.628876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.696160 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -185.446 Base-Backbone interact. energy: -0.586 local terms energy: -179.737634 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -56.029 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.912494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274368 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -180.577 Base-Backbone interact. energy: -0.495 local terms energy: -168.950845 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -54.024 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -496.767831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.767831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.015442 (E_RNA) where: Base-Base interactions energy: -346.776 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.070 local terms energy: -150.169193 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -43.785 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -421.812289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.812289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.980603 (E_RNA) where: Base-Base interactions energy: -281.391 where: short stacking energy: -125.549 Base-Backbone interact. energy: -0.072 local terms energy: -140.517872 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -310.617271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.617271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687389 (E_RNA) where: Base-Base interactions energy: -191.878 where: short stacking energy: -98.393 Base-Backbone interact. energy: 2.494 local terms energy: -121.303818 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -13.835 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -277.368051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.368051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.384526 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -78.768 Base-Backbone interact. energy: 0.175 local terms energy: -100.728363 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -12.477 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -635.097421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.097421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.527168 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -195.465 Base-Backbone interact. energy: -0.004 local terms energy: -194.804151 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -54.840 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -626.715700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.715700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.854110 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -191.741 Base-Backbone interact. energy: -0.035 local terms energy: -183.542688 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -56.264 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -613.891530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.891530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.987730 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -198.257 Base-Backbone interact. energy: -0.771 local terms energy: -174.941200 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -53.319 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -604.811652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.811652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909435 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -183.679 Base-Backbone interact. energy: -1.418 local terms energy: -185.242883 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -588.351852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546454 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -181.041 Base-Backbone interact. energy: -0.446 local terms energy: -163.805276 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.518 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: 323 Temperature: 1.150000 Total energy: -569.115472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.115472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180810 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -180.518 Base-Backbone interact. energy: -0.484 local terms energy: -148.350769 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -49.431 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -510.141368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.141368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.183751 (E_RNA) where: Base-Base interactions energy: -353.314 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.738 local terms energy: -156.130794 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -44.992 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: 323 Temperature: 1.250000 Total energy: -442.534511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.534511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.759148 (E_RNA) where: Base-Base interactions energy: -306.266 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.046 local terms energy: -136.446844 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -321.643699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.643699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.714935 (E_RNA) where: Base-Base interactions energy: -215.701 where: short stacking energy: -107.979 Base-Backbone interact. energy: 0.683 local terms energy: -106.697458 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -20.248 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: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -319.560710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.560710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.779133 (E_RNA) where: Base-Base interactions energy: -210.491 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.343 local terms energy: -108.945750 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -639.262320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.262320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.307383 (E_RNA) where: Base-Base interactions energy: -451.954 where: short stacking energy: -201.516 Base-Backbone interact. energy: -0.015 local terms energy: -187.337750 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -53.710 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: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -623.217284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.217284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.407027 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -198.565 Base-Backbone interact. energy: -1.108 local terms energy: -180.862787 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -50.977 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -623.931584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.931584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.009035 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -186.560 Base-Backbone interact. energy: -0.609 local terms energy: -187.743839 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -55.943 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -606.324599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.324599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586946 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -188.008 Base-Backbone interact. energy: -0.437 local terms energy: -193.749256 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -596.385537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385537 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -191.711 Base-Backbone interact. energy: -0.184 local terms energy: -173.699570 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.479957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523060 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.021 local terms energy: -168.241186 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -47.343 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -519.578744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312473 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -154.423 Base-Backbone interact. energy: 0.757 local terms energy: -161.405472 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -401.678146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.678146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.981649 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -125.434 Base-Backbone interact. energy: 0.131 local terms energy: -131.850768 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -335.838791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.838791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.051458 (E_RNA) where: Base-Base interactions energy: -211.012 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.024 local terms energy: -125.014779 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -26.502 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: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -308.807398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.807398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.807992 (E_RNA) where: Base-Base interactions energy: -201.181 where: short stacking energy: -93.648 Base-Backbone interact. energy: -0.706 local terms energy: -106.921122 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -21.575 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -638.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.675692 (E_RNA) where: Base-Base interactions energy: -450.620 where: short stacking energy: -193.735 Base-Backbone interact. energy: -0.017 local terms energy: -188.038530 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -56.359 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -627.931640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.931640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.039789 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -185.127 Base-Backbone interact. energy: -1.454 local terms energy: -183.457490 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -50.515 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -617.727862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.779105 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -192.224 Base-Backbone interact. energy: -0.803 local terms energy: -186.299376 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -54.512 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -604.992693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.992693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096171 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -197.287 Base-Backbone interact. energy: -0.029 local terms energy: -184.423487 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -53.295 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -586.155830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192656 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -180.179 Base-Backbone interact. energy: -2.258 local terms energy: -165.621822 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -48.873 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: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -586.201789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469136 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.090 local terms energy: -175.621294 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -535.609961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.609961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656618 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.301 local terms energy: -160.557655 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.278 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: 325 Temperature: 1.250000 Total energy: -428.759882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.759882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990423 (E_RNA) where: Base-Base interactions energy: -277.633 where: short stacking energy: -115.075 Base-Backbone interact. energy: -1.356 local terms energy: -150.001092 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -326.950396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.950396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.231724 (E_RNA) where: Base-Base interactions energy: -210.506 where: short stacking energy: -112.919 Base-Backbone interact. energy: 0.921 local terms energy: -117.646847 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -22.496 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -322.931571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.931571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.312462 (E_RNA) where: Base-Base interactions energy: -202.757 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.536 local terms energy: -120.019452 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -26.752 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -631.901012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.901012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.969571 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -189.737 Base-Backbone interact. energy: 0.637 local terms energy: -189.497999 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -627.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.015149 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -202.487 Base-Backbone interact. energy: -0.028 local terms energy: -188.291763 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -605.401579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.401579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413025 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -189.048 Base-Backbone interact. energy: -0.057 local terms energy: -183.103303 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -54.548 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -607.449403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524585 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -184.992 Base-Backbone interact. energy: -0.785 local terms energy: -178.863393 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -53.558 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: 326 Temperature: 1.100000 Total energy: -613.387042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.387042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.445748 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -192.008 Base-Backbone interact. energy: -0.918 local terms energy: -179.189499 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -53.687 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -561.414820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.524050 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.058 local terms energy: -153.353869 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -43.135 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -528.333205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.516085 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.721 local terms energy: -160.736073 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -455.640793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.640793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.695620 (E_RNA) where: Base-Base interactions energy: -328.723 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.273 local terms energy: -127.245884 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -29.238 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -331.132431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.132431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.347772 (E_RNA) where: Base-Base interactions energy: -201.100 where: short stacking energy: -93.422 Base-Backbone interact. energy: -2.487 local terms energy: -127.760673 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -15.273 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: 326 Temperature: 1.350000 Total energy: -313.724883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.724883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.186100 (E_RNA) where: Base-Base interactions energy: -201.638 where: short stacking energy: -91.686 Base-Backbone interact. energy: 0.239 local terms energy: -114.787355 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -633.908989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.908989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.020534 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -199.691 Base-Backbone interact. energy: -0.409 local terms energy: -192.206152 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -623.684975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.684975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.774776 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -197.910 Base-Backbone interact. energy: -0.792 local terms energy: -180.043955 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -601.530706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.530706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554475 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -194.755 Base-Backbone interact. energy: -0.022 local terms energy: -166.795702 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -55.026 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: 327 Temperature: 1.050000 Total energy: -590.773573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.773573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849088 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.370 local terms energy: -180.866796 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -51.479 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -599.373197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453072 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -181.191 Base-Backbone interact. energy: -1.376 local terms energy: -169.469750 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -51.673 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -579.079600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.079600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284983 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.172 local terms energy: -174.394324 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -519.560192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.560192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965236 (E_RNA) where: Base-Base interactions energy: -368.689 where: short stacking energy: -154.425 Base-Backbone interact. energy: -1.021 local terms energy: -150.255356 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -42.437 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -409.624518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.624518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.686766 (E_RNA) where: Base-Base interactions energy: -270.433 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.294 local terms energy: -138.960213 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.283 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -337.419972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.419972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.619508 (E_RNA) where: Base-Base interactions energy: -217.426 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.238 local terms energy: -119.956072 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -16.144 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -316.556530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.556530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.564207 (E_RNA) where: Base-Base interactions energy: -191.465 where: short stacking energy: -92.174 Base-Backbone interact. energy: 1.220 local terms energy: -126.319249 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -23.423 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -640.956572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.956572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.023300 (E_RNA) where: Base-Base interactions energy: -452.513 where: short stacking energy: -201.998 Base-Backbone interact. energy: -0.934 local terms energy: -187.576655 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -628.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.828812 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -192.964 Base-Backbone interact. energy: -0.922 local terms energy: -190.644643 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -54.930 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -606.417989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.493683 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -198.244 Base-Backbone interact. energy: -0.042 local terms energy: -182.289339 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -55.586 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -602.100552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265234 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -177.831 Base-Backbone interact. energy: -0.304 local terms energy: -179.650054 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -606.184802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268464 (E_RNA) where: Base-Base interactions energy: -411.359 where: short stacking energy: -182.573 Base-Backbone interact. energy: -0.567 local terms energy: -194.341805 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -56.388 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -566.504106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.504106 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.334 local terms energy: -170.493311 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -514.648512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.648512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.951294 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -162.563 Base-Backbone interact. energy: -1.191 local terms energy: -151.964869 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -42.955 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -431.691217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.691217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.937901 (E_RNA) where: Base-Base interactions energy: -298.244 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.548 local terms energy: -133.146219 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -339.202921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.202921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.272250 (E_RNA) where: Base-Base interactions energy: -220.939 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.314 local terms energy: -118.019910 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -335.800350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.800350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.065081 (E_RNA) where: Base-Base interactions energy: -212.145 where: short stacking energy: -99.449 Base-Backbone interact. energy: 1.150 local terms energy: -125.069587 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -20.278 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -629.778392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.778392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.951986 (E_RNA) where: Base-Base interactions energy: -445.125 where: short stacking energy: -201.859 Base-Backbone interact. energy: -0.203 local terms energy: -184.624807 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -624.790228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.790228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.879635 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -187.028 Base-Backbone interact. energy: 0.113 local terms energy: -190.450787 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.043335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.043335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.108072 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.392 local terms energy: -179.128458 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -600.252940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.252940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443051 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -190.138 Base-Backbone interact. energy: -0.395 local terms energy: -174.624341 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -601.150561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.281430 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -188.083 Base-Backbone interact. energy: -0.416 local terms energy: -173.312301 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -56.296 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -547.589349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.589349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.766110 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.158 local terms energy: -149.214889 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -45.073 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -515.592487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.592487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.831077 (E_RNA) where: Base-Base interactions energy: -360.673 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.534 local terms energy: -154.624856 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -381.622889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.622889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.736330 (E_RNA) where: Base-Base interactions energy: -257.429 where: short stacking energy: -115.096 Base-Backbone interact. energy: -0.463 local terms energy: -123.844285 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -21.504 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -352.006254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.006254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.374513 (E_RNA) where: Base-Base interactions energy: -217.924 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.344 local terms energy: -134.106343 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -29.760 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -327.201739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.201739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.522330 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -110.710 Base-Backbone interact. energy: 0.447 local terms energy: -109.896904 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -17.787 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: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -634.885610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.885610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.023579 (E_RNA) where: Base-Base interactions energy: -452.303 where: short stacking energy: -201.721 Base-Backbone interact. energy: 0.673 local terms energy: -183.393619 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -626.178339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.178339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.245514 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.315 local terms energy: -179.502471 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -614.425867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.425867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.471607 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -190.443 Base-Backbone interact. energy: -0.401 local terms energy: -177.265860 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -51.663 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: 330 Temperature: 1.050000 Total energy: -597.030734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134470 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -177.967 Base-Backbone interact. energy: -1.541 local terms energy: -174.292580 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -52.977 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: 330 Temperature: 1.100000 Total energy: -568.279620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284323 (E_RNA) where: Base-Base interactions energy: -397.507 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.875 local terms energy: -169.902435 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -558.686148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744398 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -172.442 Base-Backbone interact. energy: 1.114 local terms energy: -166.090727 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -46.022 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -522.473005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.473005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730537 (E_RNA) where: Base-Base interactions energy: -365.136 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.734 local terms energy: -156.859846 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -45.154 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -437.166457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.166457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.331172 (E_RNA) where: Base-Base interactions energy: -297.953 where: short stacking energy: -140.178 Base-Backbone interact. energy: -1.494 local terms energy: -137.884287 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -35.233 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -340.037724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.037724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157340 (E_RNA) where: Base-Base interactions energy: -223.438 where: short stacking energy: -104.615 Base-Backbone interact. energy: -1.214 local terms energy: -115.505439 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -24.701 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: 330 Temperature: 1.350000 Total energy: -301.592457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.592457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.693701 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -110.450 Base-Backbone interact. energy: 1.205 local terms energy: -106.263948 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -21.264 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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -633.567322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.567322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.643510 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -195.647 Base-Backbone interact. energy: -0.052 local terms energy: -186.523251 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -54.528 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: 331 Temperature: 0.950000 Total energy: -623.970759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.970759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.104646 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -187.398 Base-Backbone interact. energy: -0.388 local terms energy: -185.931663 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -51.419 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -619.442906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.442906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.703506 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -187.504 Base-Backbone interact. energy: -0.092 local terms energy: -179.343980 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -605.269107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.269107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747851 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -191.937 Base-Backbone interact. energy: -0.589 local terms energy: -182.586222 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -584.770158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.856276 (E_RNA) where: Base-Base interactions energy: -411.649 where: short stacking energy: -179.613 Base-Backbone interact. energy: -0.040 local terms energy: -173.167828 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -54.365 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -584.012458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.012458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352834 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -176.606 Base-Backbone interact. energy: -0.368 local terms energy: -174.791862 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -457.872866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.872866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.035392 (E_RNA) where: Base-Base interactions energy: -307.334 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.455 local terms energy: -150.245966 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.815 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: 331 Temperature: 1.250000 Total energy: -385.682103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.682103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.902252 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -115.243 Base-Backbone interact. energy: -0.418 local terms energy: -126.620902 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -24.666 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -402.922593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.922593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.996232 (E_RNA) where: Base-Base interactions energy: -267.211 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.114 local terms energy: -135.671632 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -32.840 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: 331 Temperature: 1.350000 Total energy: -305.705770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.705770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.613574 (E_RNA) where: Base-Base interactions energy: -188.086 where: short stacking energy: -111.902 Base-Backbone interact. energy: 1.838 local terms energy: -121.365429 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -626.394178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.394178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.545260 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -185.152 Base-Backbone interact. energy: -0.504 local terms energy: -186.396380 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -628.473935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.473935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.511425 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -203.843 Base-Backbone interact. energy: -0.558 local terms energy: -190.752903 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -617.699483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.699483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.778976 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -194.994 Base-Backbone interact. energy: -0.011 local terms energy: -186.843603 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -55.957 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -602.170513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.324126 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -195.592 Base-Backbone interact. energy: -0.020 local terms energy: -174.526717 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -573.208627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377350 (E_RNA) where: Base-Base interactions energy: -414.831 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.139 local terms energy: -158.406804 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -47.228 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.350945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417728 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -175.469 Base-Backbone interact. energy: -0.312 local terms energy: -166.863000 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.561 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: 332 Temperature: 1.200000 Total energy: -456.922736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.922736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.393306 (E_RNA) where: Base-Base interactions energy: -311.593 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.881 local terms energy: -144.919139 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -34.888 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -372.896017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.896017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.447052 (E_RNA) where: Base-Base interactions energy: -244.638 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.925 local terms energy: -127.883548 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -422.234583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.234583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.338341 (E_RNA) where: Base-Base interactions energy: -289.932 where: short stacking energy: -128.092 Base-Backbone interact. energy: -1.294 local terms energy: -131.112319 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -28.411 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: 332 Temperature: 1.350000 Total energy: -313.893337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.893337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.128093 (E_RNA) where: Base-Base interactions energy: -186.005 where: short stacking energy: -97.084 Base-Backbone interact. energy: 1.895 local terms energy: -130.018549 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -638.245347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.245347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.322722 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -193.855 Base-Backbone interact. energy: -0.008 local terms energy: -198.733514 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -56.763 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -623.751923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.751923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.876358 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -199.593 Base-Backbone interact. energy: -0.174 local terms energy: -177.114328 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -613.482127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.482127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.492464 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -193.345 Base-Backbone interact. energy: -0.330 local terms energy: -173.292359 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -56.219 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: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -597.522720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650846 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -194.364 Base-Backbone interact. energy: -0.616 local terms energy: -179.490312 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -583.556285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694493 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.916 local terms energy: -165.571576 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -587.340338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762586 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -186.262 Base-Backbone interact. energy: -0.102 local terms energy: -180.736215 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -54.284 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: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -444.134557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.134557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.285298 (E_RNA) where: Base-Base interactions energy: -304.953 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.334 local terms energy: -138.998596 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -29.319 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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -406.099615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.099615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.575098 (E_RNA) where: Base-Base interactions energy: -278.170 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.371 local terms energy: -128.033935 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -27.270 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -364.391938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.391938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.791541 (E_RNA) where: Base-Base interactions energy: -236.487 where: short stacking energy: -108.090 Base-Backbone interact. energy: 1.043 local terms energy: -129.348273 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -27.803 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: 333 Temperature: 1.350000 Total energy: -297.011658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.011658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.496356 (E_RNA) where: Base-Base interactions energy: -178.261 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.552 local terms energy: -118.682667 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -15.768 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: 334 Temperature: 0.900000 Total energy: -636.608684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.608684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.611183 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -194.139 Base-Backbone interact. energy: -0.265 local terms energy: -190.166838 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -54.107 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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -636.172891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.172891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.251176 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -197.197 Base-Backbone interact. energy: -1.119 local terms energy: -191.326356 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -54.422 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -605.246082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.246082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.381983 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -188.534 Base-Backbone interact. energy: -0.453 local terms energy: -180.555376 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -602.959216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072191 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -186.132 Base-Backbone interact. energy: 0.052 local terms energy: -176.824858 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -599.217093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491127 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -186.175 Base-Backbone interact. energy: -0.636 local terms energy: -174.746092 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -582.010503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169057 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -184.506 Base-Backbone interact. energy: -0.086 local terms energy: -168.883767 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -501.088850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.088850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315780 (E_RNA) where: Base-Base interactions energy: -349.546 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.233 local terms energy: -151.536335 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -44.096 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -407.306603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.306603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.361619 (E_RNA) where: Base-Base interactions energy: -265.545 where: short stacking energy: -121.984 Base-Backbone interact. energy: -0.352 local terms energy: -141.464930 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -27.574 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -337.521222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.521222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.083498 (E_RNA) where: Base-Base interactions energy: -201.475 where: short stacking energy: -97.605 Base-Backbone interact. energy: -0.759 local terms energy: -135.848864 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -23.008 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -313.351478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.351478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385899 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.675 local terms energy: -113.450824 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 1.034 (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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -637.645427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.645427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.899105 (E_RNA) where: Base-Base interactions energy: -455.614 where: short stacking energy: -200.522 Base-Backbone interact. energy: -0.015 local terms energy: -182.270238 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -623.877030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.877030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.951051 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -191.507 Base-Backbone interact. energy: -1.621 local terms energy: -182.911685 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -53.611 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -616.132305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.132305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.243099 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -187.480 Base-Backbone interact. energy: -0.448 local terms energy: -179.333151 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -53.563 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -595.219804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219804 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -191.296 Base-Backbone interact. energy: -0.251 local terms energy: -168.172480 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.100000 Total energy: -608.494523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614797 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -192.950 Base-Backbone interact. energy: -0.289 local terms energy: -177.414838 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -587.339517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.339517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409685 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.623 local terms energy: -178.445799 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -52.304 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -509.044574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.044574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.149318 (E_RNA) where: Base-Base interactions energy: -342.646 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.103 local terms energy: -166.399785 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -44.765 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: 335 Temperature: 1.250000 Total energy: -422.320359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.320359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.394389 (E_RNA) where: Base-Base interactions energy: -283.629 where: short stacking energy: -126.786 Base-Backbone interact. energy: 0.963 local terms energy: -139.729201 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -32.977 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -357.374712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.374712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.631726 (E_RNA) where: Base-Base interactions energy: -229.296 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.878 local terms energy: -127.458227 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -19.840 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -343.802984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.802984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.861262 (E_RNA) where: Base-Base interactions energy: -214.341 where: short stacking energy: -111.652 Base-Backbone interact. energy: -0.846 local terms energy: -128.673502 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -27.982 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: 336 Temperature: 0.900000 Total energy: -642.547407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.547407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.635371 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -204.267 Base-Backbone interact. energy: -1.430 local terms energy: -194.038114 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -621.923181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.923181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.999656 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -185.009 Base-Backbone interact. energy: -0.807 local terms energy: -189.169451 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -614.014889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.014889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.191807 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -196.036 Base-Backbone interact. energy: -1.147 local terms energy: -177.965735 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -605.330217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.330217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407424 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -184.406 Base-Backbone interact. energy: -0.934 local terms energy: -180.206237 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -51.716 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: 336 Temperature: 1.100000 Total energy: -567.753940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986931 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.409 local terms energy: -174.758878 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -44.174 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -562.257975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509257 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.287 local terms energy: -162.548891 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -48.547 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -516.710168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.710168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.776288 (E_RNA) where: Base-Base interactions energy: -360.230 where: short stacking energy: -164.187 Base-Backbone interact. energy: 1.013 local terms energy: -157.559498 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -40.999 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: 336 Temperature: 1.250000 Total energy: -415.580704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.580704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.765205 (E_RNA) where: Base-Base interactions energy: -276.366 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.826 local terms energy: -138.572552 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -28.963 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: 336 Temperature: 1.300000 Total energy: -345.844601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.844601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.456029 (E_RNA) where: Base-Base interactions energy: -229.800 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.333 local terms energy: -116.323767 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -24.030 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -381.463256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.463256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.072523 (E_RNA) where: Base-Base interactions energy: -248.890 where: short stacking energy: -111.754 Base-Backbone interact. energy: -1.255 local terms energy: -131.927267 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -633.368125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.368125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.443481 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -191.559 Base-Backbone interact. energy: -0.004 local terms energy: -195.489040 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -624.443720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.443720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.596710 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -202.313 Base-Backbone interact. energy: -0.244 local terms energy: -183.455495 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -54.479 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: 337 Temperature: 1.000000 Total energy: -619.120902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.120902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.246706 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -192.373 Base-Backbone interact. energy: -0.460 local terms energy: -181.936986 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -603.186077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511155 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -178.214 Base-Backbone interact. energy: -0.587 local terms energy: -180.119889 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -567.003667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.043275 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.519 local terms energy: -156.991148 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -577.034588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110644 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.219 local terms energy: -170.875298 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -54.326 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -495.330934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.732910 (E_RNA) where: Base-Base interactions energy: -355.695 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.479 local terms energy: -139.558305 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -38.622 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -415.660181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.660181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.050173 (E_RNA) where: Base-Base interactions energy: -283.226 where: short stacking energy: -133.232 Base-Backbone interact. energy: -0.146 local terms energy: -132.677500 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -32.613 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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -354.064844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.064844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.243425 (E_RNA) where: Base-Base interactions energy: -229.779 where: short stacking energy: -109.371 Base-Backbone interact. energy: 0.861 local terms energy: -125.325736 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -26.514 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -313.890050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.890050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.977343 (E_RNA) where: Base-Base interactions energy: -189.546 where: short stacking energy: -98.000 Base-Backbone interact. energy: -0.206 local terms energy: -124.225452 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -631.527775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.527775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.590051 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -196.538 Base-Backbone interact. energy: -0.092 local terms energy: -189.590093 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -54.676 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -629.866453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.866453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.927128 (E_RNA) where: Base-Base interactions energy: -448.526 where: short stacking energy: -197.566 Base-Backbone interact. energy: -0.149 local terms energy: -181.252447 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -614.359353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.359353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.410729 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -189.615 Base-Backbone interact. energy: 0.585 local terms energy: -188.434915 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -53.088 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -594.104163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414350 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -186.659 Base-Backbone interact. energy: -0.027 local terms energy: -175.855702 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -591.015964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186325 (E_RNA) where: Base-Base interactions energy: -421.884 where: short stacking energy: -184.680 Base-Backbone interact. energy: -0.313 local terms energy: -168.989542 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -567.082312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082312 (E_RNA) where: Base-Base interactions energy: -399.350 where: short stacking energy: -177.629 Base-Backbone interact. energy: -0.675 local terms energy: -167.057503 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.653 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -422.245292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.245292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.486002 (E_RNA) where: Base-Base interactions energy: -272.801 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.140 local terms energy: -149.544155 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -37.643 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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -404.417033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.417033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.856118 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.823 local terms energy: -130.934263 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -319.285738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.285738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.380682 (E_RNA) where: Base-Base interactions energy: -189.515 where: short stacking energy: -102.517 Base-Backbone interact. energy: -1.916 local terms energy: -127.950126 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -331.120520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.120520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.487331 (E_RNA) where: Base-Base interactions energy: -214.026 where: short stacking energy: -99.662 Base-Backbone interact. energy: -0.644 local terms energy: -116.817407 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -21.347 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -633.391260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.391260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.527258 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -194.859 Base-Backbone interact. energy: -0.286 local terms energy: -191.474355 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -632.257962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.257962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.342406 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -199.745 Base-Backbone interact. energy: -0.499 local terms energy: -192.837498 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -56.466 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: 339 Temperature: 1.000000 Total energy: -626.369409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.369409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.373281 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -194.315 Base-Backbone interact. energy: -0.046 local terms energy: -188.810864 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -599.655561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656919 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -183.929 Base-Backbone interact. energy: 0.684 local terms energy: -174.665335 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -53.838 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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -579.718966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.718966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843060 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -185.691 Base-Backbone interact. energy: -1.577 local terms energy: -160.406828 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -52.497 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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -575.137071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.137071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431682 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.019 local terms energy: -166.886570 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -426.317858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.317858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.329272 (E_RNA) where: Base-Base interactions energy: -290.364 where: short stacking energy: -138.507 Base-Backbone interact. energy: 2.059 local terms energy: -138.024031 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -33.798 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -479.847148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.847148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.997479 (E_RNA) where: Base-Base interactions energy: -339.131 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.145 local terms energy: -140.721591 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -35.986 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -343.334552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.334552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.452705 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -110.965 Base-Backbone interact. energy: 2.215 local terms energy: -126.723159 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -326.211010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.211010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.328508 (E_RNA) where: Base-Base interactions energy: -197.879 where: short stacking energy: -102.454 Base-Backbone interact. energy: 0.869 local terms energy: -129.318224 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -26.337 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: 340 Temperature: 0.900000 Total energy: -636.627030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.627030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.794813 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -196.124 Base-Backbone interact. energy: -0.828 local terms energy: -193.885692 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -636.496227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.496227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.664471 (E_RNA) where: Base-Base interactions energy: -448.786 where: short stacking energy: -196.919 Base-Backbone interact. energy: -0.661 local terms energy: -187.217200 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -607.952914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.987908 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -188.071 Base-Backbone interact. energy: -1.086 local terms energy: -181.848889 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -54.203 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: 340 Temperature: 1.050000 Total energy: -617.979549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.979549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.084134 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -194.681 Base-Backbone interact. energy: -1.187 local terms energy: -183.998807 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -583.273001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344546 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -173.922 Base-Backbone interact. energy: -1.137 local terms energy: -171.666254 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -571.887562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114065 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.032 local terms energy: -165.924351 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -51.725 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -516.368315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.368315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.484486 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.478 local terms energy: -149.913629 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -36.466 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: 340 Temperature: 1.250000 Total energy: -437.898050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.898050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.919837 (E_RNA) where: Base-Base interactions energy: -291.286 where: short stacking energy: -127.342 Base-Backbone interact. energy: -0.579 local terms energy: -146.054103 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -36.815 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -333.330506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.330506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.605396 (E_RNA) where: Base-Base interactions energy: -197.574 where: short stacking energy: -98.912 Base-Backbone interact. energy: -0.657 local terms energy: -135.374359 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -27.727 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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -306.433112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.433112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.477325 (E_RNA) where: Base-Base interactions energy: -196.281 where: short stacking energy: -89.630 Base-Backbone interact. energy: 2.747 local terms energy: -112.943279 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -633.486888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.486888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.581403 (E_RNA) where: Base-Base interactions energy: -454.044 where: short stacking energy: -192.509 Base-Backbone interact. energy: -0.308 local terms energy: -179.229370 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -52.145 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: 341 Temperature: 0.950000 Total energy: -621.310008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.310008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.464157 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -190.057 Base-Backbone interact. energy: -0.058 local terms energy: -181.865171 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -603.690421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852358 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -188.416 Base-Backbone interact. energy: -0.334 local terms energy: -180.105286 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -606.528968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.528968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554861 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -193.617 Base-Backbone interact. energy: -0.508 local terms energy: -175.656485 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.010447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.010447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111534 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -176.099 Base-Backbone interact. energy: -0.876 local terms energy: -168.774249 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -52.274 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -564.006514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020338 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.205 local terms energy: -172.827535 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -53.026 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -514.296364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.296364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.510736 (E_RNA) where: Base-Base interactions energy: -370.948 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.190 local terms energy: -143.372657 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.816 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -453.005194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.005194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.151495 (E_RNA) where: Base-Base interactions energy: -309.705 where: short stacking energy: -138.459 Base-Backbone interact. energy: 2.107 local terms energy: -145.553338 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -34.774 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -351.739249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.739249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.941283 (E_RNA) where: Base-Base interactions energy: -224.040 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.136 local terms energy: -127.764952 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -25.938 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -296.101425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.101425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.261896 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.756 local terms energy: -101.976622 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -14.748 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -632.395755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.395755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.465867 (E_RNA) where: Base-Base interactions energy: -440.971 where: short stacking energy: -197.913 Base-Backbone interact. energy: -0.353 local terms energy: -191.141768 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -56.149 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -622.199444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.199444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.383432 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -191.604 Base-Backbone interact. energy: -0.299 local terms energy: -188.630730 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -53.913 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -617.960239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.960239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.106426 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -194.522 Base-Backbone interact. energy: -1.370 local terms energy: -175.708248 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -54.811 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -605.177173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319622 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -188.498 Base-Backbone interact. energy: -1.299 local terms energy: -183.150165 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -585.117688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162222 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -188.930 Base-Backbone interact. energy: -0.969 local terms energy: -167.569581 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -54.151 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -579.871499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022479 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -181.227 Base-Backbone interact. energy: 0.095 local terms energy: -171.230051 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -54.597 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -510.167547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.795631 (E_RNA) where: Base-Base interactions energy: -347.674 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.801 local terms energy: -162.320311 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -430.719253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.719253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.149335 (E_RNA) where: Base-Base interactions energy: -287.306 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.434 local terms energy: -143.409847 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -30.829 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -328.576072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.576072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.103437 (E_RNA) where: Base-Base interactions energy: -210.154 where: short stacking energy: -105.322 Base-Backbone interact. energy: -0.390 local terms energy: -118.559570 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -20.346 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -294.995472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.995472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.104835 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -93.322 Base-Backbone interact. energy: -0.592 local terms energy: -109.882210 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -19.354 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -633.805101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.805101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.891654 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -198.693 Base-Backbone interact. energy: -0.575 local terms energy: -192.877565 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -57.557 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -623.907319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.907319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.211589 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -206.598 Base-Backbone interact. energy: 0.317 local terms energy: -175.087634 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -55.854 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -618.564794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.564794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.598776 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -195.702 Base-Backbone interact. energy: -1.792 local terms energy: -187.630905 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -55.196 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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -600.459540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.459540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516639 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -183.996 Base-Backbone interact. energy: -0.083 local terms energy: -169.883836 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -579.601691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.871764 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.023 local terms energy: -162.333196 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -54.865 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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -587.814025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872762 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -179.860 Base-Backbone interact. energy: -1.379 local terms energy: -174.074804 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -53.201 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: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -528.200464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318558 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -160.963 Base-Backbone interact. energy: 0.089 local terms energy: -145.350919 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.279 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -343.431084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.431084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.455188 (E_RNA) where: Base-Base interactions energy: -218.024 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.858 local terms energy: -124.573381 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -17.095 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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -393.350169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.350169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.557616 (E_RNA) where: Base-Base interactions energy: -249.636 where: short stacking energy: -111.678 Base-Backbone interact. energy: -0.459 local terms energy: -143.462730 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -26.006 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: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -303.631646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.631646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.042946 (E_RNA) where: Base-Base interactions energy: -183.114 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.252 local terms energy: -120.676268 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -20.312 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -631.139283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.139283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.150738 (E_RNA) where: Base-Base interactions energy: -451.420 where: short stacking energy: -201.060 Base-Backbone interact. energy: -0.312 local terms energy: -179.418693 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -56.120 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: 344 Temperature: 0.950000 Total energy: -624.599845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.599845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.599845 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -195.731 Base-Backbone interact. energy: -0.079 local terms energy: -190.671407 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: -0.000 (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: 344 Temperature: 1.000000 Total energy: -608.182430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.182430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.241816 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -189.450 Base-Backbone interact. energy: -1.093 local terms energy: -176.165281 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -599.723409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.723409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.839291 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -186.042 Base-Backbone interact. energy: -0.375 local terms energy: -186.745101 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -52.785 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -594.234206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.234206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283241 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -184.859 Base-Backbone interact. energy: -0.052 local terms energy: -170.315071 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -53.920 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -583.337438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423018 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -177.095 Base-Backbone interact. energy: -0.593 local terms energy: -161.170400 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -49.708 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -514.479883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.479883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.621106 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.101 local terms energy: -157.352192 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -44.279 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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -355.695350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.695350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.717092 (E_RNA) where: Base-Base interactions energy: -233.283 where: short stacking energy: -115.028 Base-Backbone interact. energy: 0.037 local terms energy: -122.470664 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -19.440 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -301.592742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.592742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.831975 (E_RNA) where: Base-Base interactions energy: -188.103 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.662 local terms energy: -113.067792 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -20.626 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -363.204469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.204469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.619362 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -96.634 Base-Backbone interact. energy: -1.668 local terms energy: -116.931206 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -12.066 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -641.908484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.908484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.935081 (E_RNA) where: Base-Base interactions energy: -446.024 where: short stacking energy: -197.505 Base-Backbone interact. energy: -0.023 local terms energy: -195.888537 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -54.856 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: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -619.136883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.136883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.256192 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -193.545 Base-Backbone interact. energy: -0.636 local terms energy: -177.917364 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -52.188 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: 345 Temperature: 1.000000 Total energy: -620.201177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.201177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.218101 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -202.053 Base-Backbone interact. energy: -0.021 local terms energy: -191.244604 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -56.074 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: 345 Temperature: 1.050000 Total energy: -603.578013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.578013 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -176.452 Base-Backbone interact. energy: -1.029 local terms energy: -183.389413 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.100000 Total energy: -590.035612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.303845 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -191.510 Base-Backbone interact. energy: 0.581 local terms energy: -172.642687 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.291 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -569.631684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748660 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.561 local terms energy: -179.978665 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -51.844 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -513.542400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.542400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.802214 (E_RNA) where: Base-Base interactions energy: -352.752 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.622 local terms energy: -160.427720 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -44.093 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -332.836012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.836012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.052809 (E_RNA) where: Base-Base interactions energy: -200.895 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.491 local terms energy: -131.666274 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -321.243779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.488256 (E_RNA) where: Base-Base interactions energy: -203.206 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.534 local terms energy: -117.748735 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -19.708 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -307.037615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.037615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.253915 (E_RNA) where: Base-Base interactions energy: -201.786 where: short stacking energy: -102.355 Base-Backbone interact. energy: 2.092 local terms energy: -107.560005 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -20.766 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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -626.411923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.411923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.534127 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -197.955 Base-Backbone interact. energy: -0.440 local terms energy: -188.045819 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -55.351 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -622.427144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.427144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.446387 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -197.048 Base-Backbone interact. energy: -1.054 local terms energy: -188.722095 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -616.474014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.474014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.499718 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -201.661 Base-Backbone interact. energy: -0.721 local terms energy: -183.098377 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -55.301 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -601.217277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.217277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.261265 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -191.289 Base-Backbone interact. energy: -0.424 local terms energy: -179.561601 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -54.466 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -591.229905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593060 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -183.380 Base-Backbone interact. energy: 0.629 local terms energy: -176.485779 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.498 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -552.161537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194807 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.052 local terms energy: -160.358502 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -50.144 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -534.195575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.195575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.499839 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.671 local terms energy: -156.161637 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -48.718 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -347.985358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.985358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.165438 (E_RNA) where: Base-Base interactions energy: -220.742 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.949 local terms energy: -126.474582 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -15.722 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -320.058831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.058831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.707651 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -108.292 Base-Backbone interact. energy: -1.205 local terms energy: -119.961457 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -25.735 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -322.743907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.743907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819693 (E_RNA) where: Base-Base interactions energy: -204.603 where: short stacking energy: -94.645 Base-Backbone interact. energy: -1.737 local terms energy: -116.480007 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -20.753 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -628.046952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.046952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.066754 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -193.027 Base-Backbone interact. energy: -0.280 local terms energy: -188.179366 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -626.509437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.509437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.570682 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -196.700 Base-Backbone interact. energy: -0.186 local terms energy: -189.718758 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -56.557 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: 347 Temperature: 1.000000 Total energy: -610.773994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030686 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -187.082 Base-Backbone interact. energy: -0.253 local terms energy: -185.599518 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -598.561966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.578894 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.015 local terms energy: -178.812574 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -55.725 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -575.959986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.959986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.059152 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -171.660 Base-Backbone interact. energy: -1.028 local terms energy: -169.894854 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -47.935 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -535.148940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.148940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105669 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.742 local terms energy: -153.904916 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -541.538489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666439 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.580 local terms energy: -168.964699 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.626 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: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -356.085074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.085074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.322803 (E_RNA) where: Base-Base interactions energy: -212.678 where: short stacking energy: -104.127 Base-Backbone interact. energy: 0.064 local terms energy: -143.708793 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -318.482940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.482940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.625472 (E_RNA) where: Base-Base interactions energy: -193.132 where: short stacking energy: -93.090 Base-Backbone interact. energy: -0.401 local terms energy: -125.092772 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -16.430 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -351.414195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.414195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.634159 (E_RNA) where: Base-Base interactions energy: -249.852 where: short stacking energy: -105.676 Base-Backbone interact. energy: 1.598 local terms energy: -103.380189 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -15.092 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -625.790679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.790679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.965386 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -196.015 Base-Backbone interact. energy: -0.216 local terms energy: -185.840734 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -612.819885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.819885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.014123 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -191.071 Base-Backbone interact. energy: -1.894 local terms energy: -189.771503 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -606.548111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.731137 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -186.121 Base-Backbone interact. energy: -0.801 local terms energy: -181.597747 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -617.771960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.771960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.804480 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -196.856 Base-Backbone interact. energy: -0.348 local terms energy: -181.166196 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -53.894 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -559.666355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.899587 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -177.212 Base-Backbone interact. energy: -0.829 local terms energy: -173.262373 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.788 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -540.010023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.010023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327181 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -180.921 Base-Backbone interact. energy: -0.533 local terms energy: -155.876823 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.274 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -532.581012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.599504 (E_RNA) where: Base-Base interactions energy: -366.981 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.404 local terms energy: -165.214805 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -46.843 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -348.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856504 (E_RNA) where: Base-Base interactions energy: -220.982 where: short stacking energy: -108.243 Base-Backbone interact. energy: 0.172 local terms energy: -128.045938 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -23.383 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: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -463.265849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.265849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.406662 (E_RNA) where: Base-Base interactions energy: -320.386 where: short stacking energy: -159.247 Base-Backbone interact. energy: 0.138 local terms energy: -143.158569 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -39.589 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -307.200559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.200559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.378941 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -103.674 Base-Backbone interact. energy: -0.054 local terms energy: -119.631979 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -22.908 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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -645.670645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.670645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.784351 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -198.701 Base-Backbone interact. energy: -1.125 local terms energy: -190.187850 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -53.760 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -619.786854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.786854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.786854 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -192.295 Base-Backbone interact. energy: -0.661 local terms energy: -184.264377 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: -0.000 (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: 349 Temperature: 1.000000 Total energy: -608.568545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.568545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.696491 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -190.999 Base-Backbone interact. energy: -0.964 local terms energy: -172.978741 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.021 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -603.246463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246880 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -189.532 Base-Backbone interact. energy: -0.426 local terms energy: -175.383162 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -585.490956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.490956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016209 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -184.052 Base-Backbone interact. energy: -1.349 local terms energy: -180.956343 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -52.423 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -533.118632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.426568 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.747 local terms energy: -153.455757 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -47.232 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -533.936608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.936608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378349 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -159.524 Base-Backbone interact. energy: 0.042 local terms energy: -163.981399 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -47.701 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -486.207045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.207045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.353132 (E_RNA) where: Base-Base interactions energy: -328.453 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.502 local terms energy: -157.398410 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.262 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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -319.300655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.300655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.548139 (E_RNA) where: Base-Base interactions energy: -211.726 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.346 local terms energy: -107.475400 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -9.834 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -320.869529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.869529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.898593 (E_RNA) where: Base-Base interactions energy: -206.624 where: short stacking energy: -89.031 Base-Backbone interact. energy: -0.527 local terms energy: -113.747306 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -16.075 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -645.401659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.401659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.458808 (E_RNA) where: Base-Base interactions energy: -452.503 where: short stacking energy: -204.447 Base-Backbone interact. energy: -0.026 local terms energy: -192.929882 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -57.094 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -629.045293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.045293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.245610 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -194.423 Base-Backbone interact. energy: -0.598 local terms energy: -194.881688 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -607.212664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.212664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230785 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -186.348 Base-Backbone interact. energy: -1.448 local terms energy: -174.913936 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -52.174 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: 350 Temperature: 1.050000 Total energy: -604.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623202 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -193.108 Base-Backbone interact. energy: -0.016 local terms energy: -171.234787 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -55.232 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -596.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442714 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -189.744 Base-Backbone interact. energy: -0.054 local terms energy: -175.622073 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -53.846 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -526.016117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.134395 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -169.368 Base-Backbone interact. energy: -1.186 local terms energy: -153.580905 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -519.226622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.226622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.284845 (E_RNA) where: Base-Base interactions energy: -365.831 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.273 local terms energy: -153.181271 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -446.475604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.475604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.807411 (E_RNA) where: Base-Base interactions energy: -304.113 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.004 local terms energy: -142.689784 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -412.654199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.654199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.237317 (E_RNA) where: Base-Base interactions energy: -262.789 where: short stacking energy: -125.257 Base-Backbone interact. energy: -0.331 local terms energy: -150.117556 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -29.830 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -325.785627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.785627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.922087 (E_RNA) where: Base-Base interactions energy: -202.120 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.115 local terms energy: -123.687133 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -22.410 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -628.444035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.444035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.492426 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -182.723 Base-Backbone interact. energy: -0.950 local terms energy: -191.358303 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -53.472 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -623.136639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.136639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.263670 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -189.419 Base-Backbone interact. energy: -0.330 local terms energy: -191.032881 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -610.952979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.952979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.099876 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -194.377 Base-Backbone interact. energy: 0.755 local terms energy: -175.405980 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -611.111663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.111663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.144218 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -186.361 Base-Backbone interact. energy: -0.798 local terms energy: -181.120693 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -53.291 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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -579.764049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815463 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -180.179 Base-Backbone interact. energy: 1.893 local terms energy: -170.511300 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -54.392 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -542.612293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.000813 (E_RNA) where: Base-Base interactions energy: -384.132 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.183 local terms energy: -158.685629 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.879 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -529.692263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.692263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294282 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.239 local terms energy: -156.843530 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -45.395 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -452.037205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.037205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.260951 (E_RNA) where: Base-Base interactions energy: -322.542 where: short stacking energy: -142.926 Base-Backbone interact. energy: 0.766 local terms energy: -130.485309 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.707 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -387.053184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.053184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.122947 (E_RNA) where: Base-Base interactions energy: -263.752 where: short stacking energy: -122.010 Base-Backbone interact. energy: 0.256 local terms energy: -123.626966 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -24.641 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -328.097112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.097112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.180071 (E_RNA) where: Base-Base interactions energy: -207.918 where: short stacking energy: -95.510 Base-Backbone interact. energy: -0.671 local terms energy: -119.591342 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -16.404 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -625.653802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.653802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.700755 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -186.363 Base-Backbone interact. energy: -0.596 local terms energy: -182.059127 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -633.693115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.693115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.871903 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -192.191 Base-Backbone interact. energy: -0.012 local terms energy: -186.199247 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -604.837309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.837309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861149 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -191.214 Base-Backbone interact. energy: -0.114 local terms energy: -171.514371 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -599.158677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.158677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.221429 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -181.873 Base-Backbone interact. energy: -1.300 local terms energy: -182.510969 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -52.669 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -587.307184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.307184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.358015 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -179.820 Base-Backbone interact. energy: -1.011 local terms energy: -170.997919 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -49.531 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -567.468564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468564 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -183.923 Base-Backbone interact. energy: -0.305 local terms energy: -156.440130 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -544.623224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729441 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.575 local terms energy: -159.813448 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -47.428 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -437.950699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.950699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.177999 (E_RNA) where: Base-Base interactions energy: -298.789 where: short stacking energy: -122.136 Base-Backbone interact. energy: -0.755 local terms energy: -138.633323 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -29.866 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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -409.285594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.285594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.336091 (E_RNA) where: Base-Base interactions energy: -263.364 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.660 local terms energy: -145.311462 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -21.818 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: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -303.550884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.550884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.766541 (E_RNA) where: Base-Base interactions energy: -183.497 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.767 local terms energy: -119.502523 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -15.743 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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -637.677852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.677852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.743439 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -198.489 Base-Backbone interact. energy: -0.648 local terms energy: -189.693991 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -616.194375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.194375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255793 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -191.215 Base-Backbone interact. energy: -0.886 local terms energy: -192.407159 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -54.766 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: 353 Temperature: 1.000000 Total energy: -606.712731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.807527 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -186.630 Base-Backbone interact. energy: -0.750 local terms energy: -174.071181 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -606.289634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388842 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -193.521 Base-Backbone interact. energy: -0.318 local terms energy: -182.754552 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.438 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -584.575322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.728436 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -185.180 Base-Backbone interact. energy: 0.314 local terms energy: -168.599087 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -54.308 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -553.548423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.548423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673940 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -184.840 Base-Backbone interact. energy: -0.109 local terms energy: -162.814600 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.221 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -521.212094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.212094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.212149 (E_RNA) where: Base-Base interactions energy: -348.508 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.623 local terms energy: -172.080861 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -419.377770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.377770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.425686 (E_RNA) where: Base-Base interactions energy: -283.488 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.065 local terms energy: -135.872761 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -427.004813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.004813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.138076 (E_RNA) where: Base-Base interactions energy: -291.689 where: short stacking energy: -123.551 Base-Backbone interact. energy: 0.668 local terms energy: -136.116405 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -31.647 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: 353 Temperature: 1.350000 Total energy: -324.487500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.600742 (E_RNA) where: Base-Base interactions energy: -226.166 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.455 local terms energy: -97.979469 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -31.185 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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -627.743784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.743784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.768653 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -198.417 Base-Backbone interact. energy: -0.057 local terms energy: -189.548874 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -54.559 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: 354 Temperature: 0.950000 Total energy: -624.010563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.010563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.079057 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -198.979 Base-Backbone interact. energy: -0.204 local terms energy: -190.561684 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -595.653850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.653850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.653850 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -193.848 Base-Backbone interact. energy: -0.581 local terms energy: -179.326484 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -601.929465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.091062 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.747 local terms energy: -181.507914 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.994916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138958 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -175.838 Base-Backbone interact. energy: -1.972 local terms energy: -176.885905 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -53.420 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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -580.673680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754115 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -189.587 Base-Backbone interact. energy: -0.027 local terms energy: -159.178520 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.348 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -510.211686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.211686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567306 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.234 local terms energy: -150.663858 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -425.997884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.997884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.997884 (E_RNA) where: Base-Base interactions energy: -296.029 where: short stacking energy: -117.671 Base-Backbone interact. energy: 0.584 local terms energy: -130.552876 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: -0.000 (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: 354 Temperature: 1.300000 Total energy: -434.913129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.913129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.026870 (E_RNA) where: Base-Base interactions energy: -308.544 where: short stacking energy: -126.867 Base-Backbone interact. energy: -0.506 local terms energy: -125.976326 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -28.399 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -318.468441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.468441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877627 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -83.780 Base-Backbone interact. energy: -1.526 local terms energy: -125.745466 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -14.667 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: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -629.772088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.772088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.879733 (E_RNA) where: Base-Base interactions energy: -449.153 where: short stacking energy: -193.222 Base-Backbone interact. energy: -0.689 local terms energy: -180.037127 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -55.527 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -622.734773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.734773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.806578 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -187.784 Base-Backbone interact. energy: -0.582 local terms energy: -187.520495 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -53.525 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -608.615236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.643267 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -181.897 Base-Backbone interact. energy: -0.268 local terms energy: -175.896507 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -608.924205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969385 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -192.762 Base-Backbone interact. energy: -1.373 local terms energy: -174.473466 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.171 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -569.132878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204011 (E_RNA) where: Base-Base interactions energy: -402.145 where: short stacking energy: -190.508 Base-Backbone interact. energy: 0.661 local terms energy: -167.719406 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -589.168300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200044 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -195.979 Base-Backbone interact. energy: -1.083 local terms energy: -161.699305 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.795 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -544.959984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.959984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004206 (E_RNA) where: Base-Base interactions energy: -392.614 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.637 local terms energy: -151.753003 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -47.928 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -429.426946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.426946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.956252 (E_RNA) where: Base-Base interactions energy: -297.880 where: short stacking energy: -133.910 Base-Backbone interact. energy: 0.876 local terms energy: -132.952626 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -388.552155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.552155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736276 (E_RNA) where: Base-Base interactions energy: -273.971 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.218 local terms energy: -114.547726 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -335.638160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.638160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.777413 (E_RNA) where: Base-Base interactions energy: -197.843 where: short stacking energy: -97.280 Base-Backbone interact. energy: 0.274 local terms energy: -138.208603 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -25.604 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -634.214973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.214973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.282623 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -197.492 Base-Backbone interact. energy: -0.354 local terms energy: -192.414454 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -615.646407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.646407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.711524 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -185.525 Base-Backbone interact. energy: -0.598 local terms energy: -181.370843 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -54.687 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -622.669079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.669079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.706586 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -196.817 Base-Backbone interact. energy: -0.585 local terms energy: -176.866191 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -56.597 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: 356 Temperature: 1.050000 Total energy: -611.281487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.281487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.436556 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -193.254 Base-Backbone interact. energy: -0.234 local terms energy: -178.858391 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -53.646 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -596.179333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536873 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -184.172 Base-Backbone interact. energy: -1.050 local terms energy: -179.546787 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -566.138311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905338 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -185.085 Base-Backbone interact. energy: -0.786 local terms energy: -176.335385 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -501.676506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.676506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201254 (E_RNA) where: Base-Base interactions energy: -341.019 where: short stacking energy: -144.933 Base-Backbone interact. energy: 0.021 local terms energy: -161.203580 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -42.502 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -357.357844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.536096 (E_RNA) where: Base-Base interactions energy: -228.055 where: short stacking energy: -97.012 Base-Backbone interact. energy: -1.032 local terms energy: -128.448918 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -360.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.837533 (E_RNA) where: Base-Base interactions energy: -251.804 where: short stacking energy: -115.746 Base-Backbone interact. energy: 1.722 local terms energy: -110.754804 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -319.436128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.436128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.639026 (E_RNA) where: Base-Base interactions energy: -192.153 where: short stacking energy: -107.824 Base-Backbone interact. energy: -1.769 local terms energy: -125.716819 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -29.610 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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -636.655663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.655663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.671892 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -194.697 Base-Backbone interact. energy: -0.945 local terms energy: -193.277712 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -607.889510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923141 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -187.364 Base-Backbone interact. energy: -0.810 local terms energy: -183.007925 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -620.421262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.421262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.538304 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -198.220 Base-Backbone interact. energy: -0.285 local terms energy: -177.028028 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -54.460 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -610.391453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.547941 (E_RNA) where: Base-Base interactions energy: -444.031 where: short stacking energy: -196.859 Base-Backbone interact. energy: -0.167 local terms energy: -166.349993 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.768 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -593.728111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.778184 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -181.503 Base-Backbone interact. energy: 0.003 local terms energy: -174.867158 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -56.434 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -569.430399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.576902 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -195.912 Base-Backbone interact. energy: -0.034 local terms energy: -154.631637 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -522.600266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624579 (E_RNA) where: Base-Base interactions energy: -372.646 where: short stacking energy: -162.421 Base-Backbone interact. energy: -1.353 local terms energy: -148.625238 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -46.303 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -430.083722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.083722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.626566 (E_RNA) where: Base-Base interactions energy: -289.477 where: short stacking energy: -140.843 Base-Backbone interact. energy: -1.759 local terms energy: -139.390200 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -33.988 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -346.255795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.255795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.321942 (E_RNA) where: Base-Base interactions energy: -235.344 where: short stacking energy: -105.595 Base-Backbone interact. energy: 0.570 local terms energy: -111.547582 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -21.369 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -315.398053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.398053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.663359 (E_RNA) where: Base-Base interactions energy: -198.474 where: short stacking energy: -103.984 Base-Backbone interact. energy: 0.439 local terms energy: -117.628228 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -634.483999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.483999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.509039 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -184.879 Base-Backbone interact. energy: -0.590 local terms energy: -192.558831 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -55.791 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -629.188757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.188757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.423956 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -197.771 Base-Backbone interact. energy: -0.338 local terms energy: -194.271829 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -57.402 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -614.444318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.444318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.485701 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -192.759 Base-Backbone interact. energy: -0.283 local terms energy: -172.810637 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -52.384 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: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -608.971028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.971028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.002591 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -196.717 Base-Backbone interact. energy: -0.442 local terms energy: -177.084156 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -52.954 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -594.040907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.324163 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -185.223 Base-Backbone interact. energy: -0.273 local terms energy: -164.770149 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -537.813564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.813564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.181199 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.319 local terms energy: -161.753306 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.724 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -525.809858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.809858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.135585 (E_RNA) where: Base-Base interactions energy: -368.908 where: short stacking energy: -162.261 Base-Backbone interact. energy: -1.040 local terms energy: -156.188045 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -44.820 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -454.611318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.611318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.804604 (E_RNA) where: Base-Base interactions energy: -301.868 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.566 local terms energy: -152.370747 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -35.256 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -312.444347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.444347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.667580 (E_RNA) where: Base-Base interactions energy: -185.061 where: short stacking energy: -100.207 Base-Backbone interact. energy: 0.121 local terms energy: -127.727159 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -309.663014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.663014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.113053 (E_RNA) where: Base-Base interactions energy: -199.675 where: short stacking energy: -100.903 Base-Backbone interact. energy: -0.728 local terms energy: -109.710433 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -14.208 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -627.626878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.626878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727711 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -186.778 Base-Backbone interact. energy: -0.923 local terms energy: -190.681087 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -56.985 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: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -623.737525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.737525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.758237 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -188.866 Base-Backbone interact. energy: -0.942 local terms energy: -177.961642 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -52.977 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -613.818625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.818625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.861275 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -195.051 Base-Backbone interact. energy: -0.446 local terms energy: -178.674409 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -599.305140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.305140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391288 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.362 local terms energy: -179.808708 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -52.625 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: 359 Temperature: 1.100000 Total energy: -582.831519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979020 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.634 local terms energy: -173.712569 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -44.815 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -536.538688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574194 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.341 local terms energy: -161.786030 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -519.276015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.276015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.382797 (E_RNA) where: Base-Base interactions energy: -367.858 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.109 local terms energy: -151.416193 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -45.824 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -435.964665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.964665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.011770 (E_RNA) where: Base-Base interactions energy: -289.124 where: short stacking energy: -129.694 Base-Backbone interact. energy: -1.724 local terms energy: -145.163887 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -35.104 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -302.231505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.231505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.302998 (E_RNA) where: Base-Base interactions energy: -198.287 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.258 local terms energy: -103.757763 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -16.960 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -299.182166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.182166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.330773 (E_RNA) where: Base-Base interactions energy: -185.938 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.761 local terms energy: -112.631948 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -622.339465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.339465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.409175 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -187.744 Base-Backbone interact. energy: -0.571 local terms energy: -182.994808 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -621.443473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.443473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.608300 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -186.563 Base-Backbone interact. energy: -0.554 local terms energy: -186.697213 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -52.918 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: 360 Temperature: 1.000000 Total energy: -607.554134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.554134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.710322 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -200.277 Base-Backbone interact. energy: -0.004 local terms energy: -178.962970 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -53.502 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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -601.301773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.404795 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -188.675 Base-Backbone interact. energy: -1.860 local terms energy: -186.186060 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -57.596 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -554.793176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031474 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -162.525 Base-Backbone interact. energy: 0.290 local terms energy: -179.667480 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -46.692 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -588.909729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024223 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -178.637 Base-Backbone interact. energy: -0.036 local terms energy: -165.786767 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -51.921 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -530.944211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.944211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233514 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -171.404 Base-Backbone interact. energy: 0.819 local terms energy: -153.551793 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -43.941 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -409.546030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.546030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.698829 (E_RNA) where: Base-Base interactions energy: -260.606 where: short stacking energy: -132.532 Base-Backbone interact. energy: -2.310 local terms energy: -146.783207 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -324.441810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.441810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.584485 (E_RNA) where: Base-Base interactions energy: -194.463 where: short stacking energy: -95.411 Base-Backbone interact. energy: 0.565 local terms energy: -130.686689 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -16.218 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -320.060717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.060717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.132640 (E_RNA) where: Base-Base interactions energy: -195.353 where: short stacking energy: -80.823 Base-Backbone interact. energy: 0.102 local terms energy: -124.882068 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -16.462 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -635.647226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.647226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.670511 (E_RNA) where: Base-Base interactions energy: -450.634 where: short stacking energy: -192.725 Base-Backbone interact. energy: -0.030 local terms energy: -185.005732 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -618.278943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.278943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.581556 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -196.305 Base-Backbone interact. energy: -0.158 local terms energy: -179.015637 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -51.875 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: 361 Temperature: 1.000000 Total energy: -604.097598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.097598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.110043 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -187.240 Base-Backbone interact. energy: -0.459 local terms energy: -169.448655 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -53.135 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: 361 Temperature: 1.050000 Total energy: -604.911990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.911990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040248 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -195.452 Base-Backbone interact. energy: -0.955 local terms energy: -172.389567 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -542.414689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.439492 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.368 local terms energy: -155.682977 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -47.900 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -573.498145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.498145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618393 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -186.609 Base-Backbone interact. energy: -0.012 local terms energy: -176.131873 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -512.775927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.775927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.998713 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -171.715 Base-Backbone interact. energy: -1.558 local terms energy: -150.973702 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -46.699 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -356.959793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.959793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.211902 (E_RNA) where: Base-Base interactions energy: -232.538 where: short stacking energy: -102.562 Base-Backbone interact. energy: -1.644 local terms energy: -123.029792 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -311.123055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.123055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.123055 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -97.816 Base-Backbone interact. energy: 0.033 local terms energy: -111.445951 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -316.807569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.807569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.126119 (E_RNA) where: Base-Base interactions energy: -178.542 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.456 local terms energy: -138.127743 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -626.706753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.706753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.715715 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -183.357 Base-Backbone interact. energy: -0.699 local terms energy: -181.433214 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -618.616687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.616687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.682593 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -204.410 Base-Backbone interact. energy: -0.342 local terms energy: -179.403718 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -55.270 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -613.344388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.344388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.371958 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -196.359 Base-Backbone interact. energy: -0.243 local terms energy: -174.371482 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -57.447 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: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -607.723488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784477 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -180.253 Base-Backbone interact. energy: -0.886 local terms energy: -182.087380 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -53.616 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -590.325237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392494 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -181.000 Base-Backbone interact. energy: -0.316 local terms energy: -170.581104 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.728 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -533.876797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.876797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.221601 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.566 local terms energy: -164.475941 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -515.429270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.429270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450016 (E_RNA) where: Base-Base interactions energy: -363.677 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.366 local terms energy: -151.406695 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -42.347 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -332.070084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.201868 (E_RNA) where: Base-Base interactions energy: -211.894 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.366 local terms energy: -119.941898 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -22.422 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: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -319.061215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.061215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.745093 (E_RNA) where: Base-Base interactions energy: -205.232 where: short stacking energy: -113.486 Base-Backbone interact. energy: -0.781 local terms energy: -113.731723 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -312.693845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.693845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.812027 (E_RNA) where: Base-Base interactions energy: -196.934 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.340 local terms energy: -115.538075 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -22.700 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -614.974913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.461600 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -181.707 Base-Backbone interact. energy: -0.539 local terms energy: -186.550469 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -53.014 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -624.224522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.224522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.354606 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -193.682 Base-Backbone interact. energy: -0.003 local terms energy: -189.592012 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -611.017847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.097148 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -191.233 Base-Backbone interact. energy: -0.066 local terms energy: -179.042805 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -54.447 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -614.327258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.327258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.362912 (E_RNA) where: Base-Base interactions energy: -432.556 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.752 local terms energy: -181.054857 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -51.050 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: 363 Temperature: 1.100000 Total energy: -595.347261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647181 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -184.891 Base-Backbone interact. energy: -0.563 local terms energy: -177.526975 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -525.492500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.548023 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.838 local terms energy: -164.903968 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -545.681592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.681592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711347 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.623 local terms energy: -163.781040 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -327.509321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.509321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.882979 (E_RNA) where: Base-Base interactions energy: -204.074 where: short stacking energy: -100.953 Base-Backbone interact. energy: -0.473 local terms energy: -123.335983 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -332.862503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.041354 (E_RNA) where: Base-Base interactions energy: -210.710 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.215 local terms energy: -122.116143 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -23.216 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: 363 Temperature: 1.350000 Total energy: -329.133198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.133198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.361389 (E_RNA) where: Base-Base interactions energy: -206.449 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.561 local terms energy: -122.351328 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -626.718351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.718351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.084316 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -194.928 Base-Backbone interact. energy: -0.515 local terms energy: -189.060217 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -50.435 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -612.781434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.781434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.008837 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -188.343 Base-Backbone interact. energy: -0.311 local terms energy: -180.437559 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -609.676117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.676117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795297 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -191.795 Base-Backbone interact. energy: -0.124 local terms energy: -182.942754 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -602.012149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042616 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -181.659 Base-Backbone interact. energy: -0.367 local terms energy: -179.221973 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.736 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: 364 Temperature: 1.100000 Total energy: -549.947365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.947365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091392 (E_RNA) where: Base-Base interactions energy: -379.116 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.215 local terms energy: -170.760100 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -590.803593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.803593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838730 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -183.045 Base-Backbone interact. energy: -0.843 local terms energy: -173.108727 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -54.404 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -586.318938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609392 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.541 local terms energy: -174.237947 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -332.956431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.956431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.007897 (E_RNA) where: Base-Base interactions energy: -227.462 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.249 local terms energy: -105.297382 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -316.997239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.997239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.248627 (E_RNA) where: Base-Base interactions energy: -185.966 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.152 local terms energy: -131.130522 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -17.650 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -318.325679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.325679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.881500 (E_RNA) where: Base-Base interactions energy: -194.951 where: short stacking energy: -88.286 Base-Backbone interact. energy: -0.464 local terms energy: -123.466787 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -632.760333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.760333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.909389 (E_RNA) where: Base-Base interactions energy: -446.995 where: short stacking energy: -198.633 Base-Backbone interact. energy: -0.112 local terms energy: -185.802796 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -624.591749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.591749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.971974 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -193.921 Base-Backbone interact. energy: -0.615 local terms energy: -192.344836 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -613.095522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.095522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181395 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -182.408 Base-Backbone interact. energy: -0.014 local terms energy: -183.853056 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -602.974833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.117774 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -191.152 Base-Backbone interact. energy: -0.385 local terms energy: -168.214280 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -52.381 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -525.940981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.940981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091004 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -169.153 Base-Backbone interact. energy: -1.831 local terms energy: -150.809208 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -43.668 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -581.689546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903129 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -177.503 Base-Backbone interact. energy: -0.241 local terms energy: -166.711289 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -576.794389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.853356 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -179.613 Base-Backbone interact. energy: -0.022 local terms energy: -169.239191 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -359.141178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.141178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.372320 (E_RNA) where: Base-Base interactions energy: -235.624 where: short stacking energy: -129.316 Base-Backbone interact. energy: 0.378 local terms energy: -124.125509 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -334.421296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.421296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.815426 (E_RNA) where: Base-Base interactions energy: -217.447 where: short stacking energy: -94.344 Base-Backbone interact. energy: -0.487 local terms energy: -116.881443 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -17.782 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -333.673575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.945388 (E_RNA) where: Base-Base interactions energy: -191.714 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.875 local terms energy: -141.356476 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -27.899 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -622.323316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.323316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.324119 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -191.764 Base-Backbone interact. energy: -0.835 local terms energy: -191.052889 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -53.246 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -625.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.275034 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -189.308 Base-Backbone interact. energy: -0.613 local terms energy: -180.599413 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -55.045 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: 366 Temperature: 1.000000 Total energy: -611.125575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.125575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256917 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -190.435 Base-Backbone interact. energy: -0.661 local terms energy: -187.613449 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -600.550167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632361 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -189.861 Base-Backbone interact. energy: -0.633 local terms energy: -167.079121 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.869 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: 366 Temperature: 1.100000 Total energy: -597.476254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728613 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -185.668 Base-Backbone interact. energy: -0.246 local terms energy: -175.254705 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -53.474 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -554.916263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.916263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077837 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -177.879 Base-Backbone interact. energy: -0.967 local terms energy: -161.121985 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -574.977059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.548725 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.589 local terms energy: -178.852893 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -363.757779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.757779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.092779 (E_RNA) where: Base-Base interactions energy: -224.025 where: short stacking energy: -131.769 Base-Backbone interact. energy: -0.422 local terms energy: -139.645739 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -27.713 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -312.141411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.141411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.328386 (E_RNA) where: Base-Base interactions energy: -188.149 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.561 local terms energy: -123.618528 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -22.892 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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -306.860974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.860974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.097834 (E_RNA) where: Base-Base interactions energy: -186.766 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.773 local terms energy: -119.558454 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -14.061 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -625.551334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.551334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.651363 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -195.204 Base-Backbone interact. energy: -0.748 local terms energy: -185.729794 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -626.026409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.026409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.028612 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -190.859 Base-Backbone interact. energy: -0.240 local terms energy: -186.024360 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -55.290 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -618.232977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.232977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.267409 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -195.527 Base-Backbone interact. energy: -0.824 local terms energy: -173.993317 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -52.816 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -601.248675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299044 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -189.534 Base-Backbone interact. energy: -0.933 local terms energy: -170.812534 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -590.670312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.670312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699181 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -187.060 Base-Backbone interact. energy: -0.728 local terms energy: -166.851273 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -589.495805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615649 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -181.186 Base-Backbone interact. energy: -0.134 local terms energy: -184.488707 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -523.388874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.388874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.889232 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.070 local terms energy: -170.378893 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.090 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -367.666623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.666623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.942974 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.330 local terms energy: -120.671314 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -309.657998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.657998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.714591 (E_RNA) where: Base-Base interactions energy: -202.918 where: short stacking energy: -106.701 Base-Backbone interact. energy: 3.308 local terms energy: -110.104634 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -328.588157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.588157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.590525 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.225 local terms energy: -115.360414 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -621.825790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.825790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.898080 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -196.152 Base-Backbone interact. energy: -0.014 local terms energy: -180.590266 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -622.491773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.491773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.544326 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -197.636 Base-Backbone interact. energy: 1.257 local terms energy: -186.663881 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -56.821 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -608.090297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.090297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133114 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -192.849 Base-Backbone interact. energy: -0.284 local terms energy: -174.331719 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -606.389500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626550 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.609 local terms energy: -184.424739 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -598.792405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986527 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.204 local terms energy: -182.067289 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.934 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -555.524197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776957 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -159.013 Base-Backbone interact. energy: -1.741 local terms energy: -168.726903 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -48.946 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -524.967367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.967367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456469 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.281 local terms energy: -150.187880 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -402.408338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.408338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.106381 (E_RNA) where: Base-Base interactions energy: -277.047 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.607 local terms energy: -125.451634 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -27.631 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -337.201615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.260150 (E_RNA) where: Base-Base interactions energy: -238.130 where: short stacking energy: -120.320 Base-Backbone interact. energy: -0.795 local terms energy: -98.335396 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -26.423 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -300.675915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.675915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.724037 (E_RNA) where: Base-Base interactions energy: -193.161 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.574 local terms energy: -106.989270 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -19.418 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -630.804787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.804787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.869495 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -193.616 Base-Backbone interact. energy: 0.733 local terms energy: -191.212011 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -613.653511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.653511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.730180 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -192.246 Base-Backbone interact. energy: -0.015 local terms energy: -182.111561 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -609.549446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.549446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657534 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -189.415 Base-Backbone interact. energy: -1.183 local terms energy: -181.704183 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -581.037211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.037211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131564 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -186.281 Base-Backbone interact. energy: -0.319 local terms energy: -164.696191 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -46.252 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -595.865220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877515 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.656 local terms energy: -167.783857 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -558.481852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.481852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748831 (E_RNA) where: Base-Base interactions energy: -387.277 where: short stacking energy: -176.054 Base-Backbone interact. energy: -1.518 local terms energy: -169.953759 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -513.345230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.345230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.688018 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.715 local terms energy: -145.211966 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -44.659 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -390.839216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.839216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.943373 (E_RNA) where: Base-Base interactions energy: -263.396 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.429 local terms energy: -127.118552 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -26.297 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -332.811235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.811235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.281383 (E_RNA) where: Base-Base interactions energy: -196.665 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.067 local terms energy: -136.549787 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -321.402743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402743 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.603 local terms energy: -121.546236 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -633.944259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.944259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.067892 (E_RNA) where: Base-Base interactions energy: -447.334 where: short stacking energy: -197.918 Base-Backbone interact. energy: -0.903 local terms energy: -185.831601 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -617.453306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.453306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.642525 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -196.575 Base-Backbone interact. energy: -0.326 local terms energy: -178.816457 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.345 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: 370 Temperature: 1.000000 Total energy: -602.452960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.551281 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -178.444 Base-Backbone interact. energy: -0.005 local terms energy: -171.295097 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -589.112187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164112 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -191.807 Base-Backbone interact. energy: -1.081 local terms energy: -172.353628 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -52.822 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -591.840369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870037 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -185.775 Base-Backbone interact. energy: -0.046 local terms energy: -174.774802 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -580.414077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707444 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -181.461 Base-Backbone interact. energy: -0.008 local terms energy: -174.958783 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -52.010 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -526.367947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440856 (E_RNA) where: Base-Base interactions energy: -368.223 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.009 local terms energy: -158.208362 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -45.137 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -437.950451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.950451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.491680 (E_RNA) where: Base-Base interactions energy: -296.367 where: short stacking energy: -131.114 Base-Backbone interact. energy: -0.896 local terms energy: -141.229238 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -362.857967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.857967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.021815 (E_RNA) where: Base-Base interactions energy: -229.824 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.189 local terms energy: -133.008592 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -33.453 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: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -315.308170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.308170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.413401 (E_RNA) where: Base-Base interactions energy: -207.299 where: short stacking energy: -104.757 Base-Backbone interact. energy: -1.199 local terms energy: -106.915223 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -14.724 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -626.978053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.978053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.295245 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -190.934 Base-Backbone interact. energy: -0.006 local terms energy: -195.377895 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -54.341 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -623.418079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.418079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.576410 (E_RNA) where: Base-Base interactions energy: -439.682 where: short stacking energy: -190.120 Base-Backbone interact. energy: -0.281 local terms energy: -183.612861 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -599.331842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.331842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.405693 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -187.855 Base-Backbone interact. energy: -0.389 local terms energy: -178.852904 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -52.113 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: 371 Temperature: 1.050000 Total energy: -589.616444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677624 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -186.889 Base-Backbone interact. energy: -0.102 local terms energy: -173.119697 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -53.185 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -587.999163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.999163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155453 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -187.390 Base-Backbone interact. energy: -1.278 local terms energy: -160.497929 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -572.669619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.748465 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -176.423 Base-Backbone interact. energy: 0.209 local terms energy: -161.370617 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -509.966219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.966219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305000 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.405 local terms energy: -160.591566 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.164 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -409.165536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.165536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.549444 (E_RNA) where: Base-Base interactions energy: -266.842 where: short stacking energy: -119.262 Base-Backbone interact. energy: -1.495 local terms energy: -141.212136 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -28.935 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -344.034853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.034853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.434507 (E_RNA) where: Base-Base interactions energy: -230.076 where: short stacking energy: -110.469 Base-Backbone interact. energy: 0.300 local terms energy: -114.658137 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -25.706 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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -309.345971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.345971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.696924 (E_RNA) where: Base-Base interactions energy: -201.463 where: short stacking energy: -106.928 Base-Backbone interact. energy: 0.969 local terms energy: -109.203454 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -26.304 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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -635.618721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.618721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.819969 (E_RNA) where: Base-Base interactions energy: -444.586 where: short stacking energy: -205.324 Base-Backbone interact. energy: -0.497 local terms energy: -190.736938 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -626.338707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.338707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.379433 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -196.749 Base-Backbone interact. energy: -0.817 local terms energy: -183.486871 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -53.677 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: 372 Temperature: 1.000000 Total energy: -606.799266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.213001 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -185.023 Base-Backbone interact. energy: -0.084 local terms energy: -188.993256 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -52.185 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -590.293545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.293545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307687 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.077 local terms energy: -170.851228 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -50.471 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: 372 Temperature: 1.100000 Total energy: -597.728685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.848328 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -178.625 Base-Backbone interact. energy: -0.292 local terms energy: -189.323741 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -583.243158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268032 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.549 local terms energy: -169.091455 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.402 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -556.257560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476441 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -171.446 Base-Backbone interact. energy: -1.872 local terms energy: -174.151325 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -399.121870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.216733 (E_RNA) where: Base-Base interactions energy: -286.063 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.359 local terms energy: -112.795289 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -29.047 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -338.924526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.924526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.013101 (E_RNA) where: Base-Base interactions energy: -209.755 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.166 local terms energy: -129.092056 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -25.197 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -322.862901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.862901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.141056 (E_RNA) where: Base-Base interactions energy: -204.250 where: short stacking energy: -104.672 Base-Backbone interact. energy: 0.440 local terms energy: -119.330744 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -23.992 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -636.371375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.371375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.700711 (E_RNA) where: Base-Base interactions energy: -447.260 where: short stacking energy: -198.562 Base-Backbone interact. energy: -0.624 local terms energy: -188.816418 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -604.633354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851242 (E_RNA) where: Base-Base interactions energy: -428.772 where: short stacking energy: -179.139 Base-Backbone interact. energy: -0.899 local terms energy: -175.180893 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -605.840253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042790 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -195.358 Base-Backbone interact. energy: -0.766 local terms energy: -180.100710 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -605.859886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.931802 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -184.560 Base-Backbone interact. energy: -0.133 local terms energy: -180.434021 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -577.977064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016651 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.100 local terms energy: -174.563067 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -532.683968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.683968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737273 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.735 local terms energy: -156.715124 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -559.959270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047000 (E_RNA) where: Base-Base interactions energy: -401.301 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.195 local terms energy: -158.551807 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -54.690 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -372.667991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196265 (E_RNA) where: Base-Base interactions energy: -237.869 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.298 local terms energy: -135.029113 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -34.774 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -336.206349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.413383 (E_RNA) where: Base-Base interactions energy: -208.165 where: short stacking energy: -98.081 Base-Backbone interact. energy: -0.306 local terms energy: -127.942041 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -18.148 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -328.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.617513 (E_RNA) where: Base-Base interactions energy: -202.273 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.165 local terms energy: -126.179851 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -627.270498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.270498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.299139 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -186.167 Base-Backbone interact. energy: -0.301 local terms energy: -197.012007 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -625.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.089285 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -187.918 Base-Backbone interact. energy: -0.262 local terms energy: -194.296575 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -53.494 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: 374 Temperature: 1.000000 Total energy: -605.536011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.561581 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -195.556 Base-Backbone interact. energy: -1.602 local terms energy: -169.926538 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -51.638 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -602.156265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532292 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -196.847 Base-Backbone interact. energy: -0.166 local terms energy: -179.792103 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -606.973769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.973769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.057544 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -186.768 Base-Backbone interact. energy: -0.015 local terms energy: -184.051598 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -55.391 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -513.011647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.011647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.143672 (E_RNA) where: Base-Base interactions energy: -355.735 where: short stacking energy: -165.164 Base-Backbone interact. energy: 0.244 local terms energy: -157.652784 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -574.162305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483028 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -181.105 Base-Backbone interact. energy: -0.097 local terms energy: -170.031158 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.110 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -387.240036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.240036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.484285 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -118.170 Base-Backbone interact. energy: 0.369 local terms energy: -157.413643 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -34.242 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -348.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.068922 (E_RNA) where: Base-Base interactions energy: -230.946 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.835 local terms energy: -117.288270 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -20.068 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -388.673050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.673050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.962629 (E_RNA) where: Base-Base interactions energy: -253.795 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.629 local terms energy: -134.538477 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -23.700 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -630.559327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.721961 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -190.243 Base-Backbone interact. energy: 2.402 local terms energy: -196.112381 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -622.254473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.254473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.278550 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -196.079 Base-Backbone interact. energy: -0.293 local terms energy: -178.227248 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -614.723899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.723899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.888807 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -195.337 Base-Backbone interact. energy: 1.863 local terms energy: -182.720773 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -57.172 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: 375 Temperature: 1.050000 Total energy: -612.970366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016118 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -185.890 Base-Backbone interact. energy: -1.202 local terms energy: -176.535509 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.673 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.792886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910370 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -192.550 Base-Backbone interact. energy: -0.324 local terms energy: -169.280244 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -50.968 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -581.686678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.686678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773051 (E_RNA) where: Base-Base interactions energy: -415.596 where: short stacking energy: -179.465 Base-Backbone interact. energy: -0.881 local terms energy: -165.295975 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -514.345699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.345699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.499508 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.705 local terms energy: -142.644210 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -46.548 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -352.757806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.757806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.966095 (E_RNA) where: Base-Base interactions energy: -233.472 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.594 local terms energy: -118.899924 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -19.675 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -347.272555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.396030 (E_RNA) where: Base-Base interactions energy: -221.007 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.384 local terms energy: -126.004853 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -22.310 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -407.286798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.286798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.342690 (E_RNA) where: Base-Base interactions energy: -276.123 where: short stacking energy: -119.400 Base-Backbone interact. energy: -0.202 local terms energy: -131.017829 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -30.919 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: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -635.555173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.555173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.657717 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -200.328 Base-Backbone interact. energy: -0.842 local terms energy: -193.499045 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -57.023 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -620.242622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.242622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.401551 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -186.119 Base-Backbone interact. energy: -0.402 local terms energy: -181.242415 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -55.364 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -615.962976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.962976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.058617 (E_RNA) where: Base-Base interactions energy: -435.573 where: short stacking energy: -192.527 Base-Backbone interact. energy: 0.771 local terms energy: -181.257034 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -52.463 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -604.413413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.888609 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -188.635 Base-Backbone interact. energy: -0.490 local terms energy: -175.924748 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -589.404981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.404981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465733 (E_RNA) where: Base-Base interactions energy: -414.832 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.345 local terms energy: -174.288948 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -575.347543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539118 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -179.195 Base-Backbone interact. energy: -0.278 local terms energy: -176.327904 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.583 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -516.854821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.854821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225704 (E_RNA) where: Base-Base interactions energy: -355.520 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.061 local terms energy: -161.645059 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -42.546 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: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -369.372817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.372817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.995555 (E_RNA) where: Base-Base interactions energy: -232.153 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.409 local terms energy: -137.433999 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -340.028437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.028437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.152897 (E_RNA) where: Base-Base interactions energy: -219.348 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.118 local terms energy: -120.687282 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -19.066 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -295.020686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.020686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.206455 (E_RNA) where: Base-Base interactions energy: -193.265 where: short stacking energy: -96.007 Base-Backbone interact. energy: -0.728 local terms energy: -101.213619 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -11.669 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -634.327591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.327591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.356933 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -196.775 Base-Backbone interact. energy: 0.256 local terms energy: -191.319656 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -631.162313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.162313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.289669 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -205.746 Base-Backbone interact. energy: 1.554 local terms energy: -187.179730 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -56.739 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: 377 Temperature: 1.000000 Total energy: -617.908106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.908106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.974399 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -191.517 Base-Backbone interact. energy: -1.084 local terms energy: -185.404116 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -595.722664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777732 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.488 local terms energy: -170.789578 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -52.048 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -601.542183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607534 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -186.112 Base-Backbone interact. energy: 0.071 local terms energy: -168.737554 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -52.641 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: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -575.260465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472317 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.118 local terms energy: -179.465619 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -493.702100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.702100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.791445 (E_RNA) where: Base-Base interactions energy: -353.961 where: short stacking energy: -149.886 Base-Backbone interact. energy: 1.861 local terms energy: -141.691445 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.457 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -327.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.484068 (E_RNA) where: Base-Base interactions energy: -197.874 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.234 local terms energy: -129.375146 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -21.723 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: 377 Temperature: 1.300000 Total energy: -384.999526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.999526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.724608 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -123.806 Base-Backbone interact. energy: -1.233 local terms energy: -131.814847 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -317.129379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.129379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.311333 (E_RNA) where: Base-Base interactions energy: -202.785 where: short stacking energy: -101.077 Base-Backbone interact. energy: 0.534 local terms energy: -115.059885 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -20.827 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -624.310086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.310086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.707421 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -193.257 Base-Backbone interact. energy: -1.013 local terms energy: -187.029369 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -53.030 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: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -628.189738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.189738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.318172 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -189.639 Base-Backbone interact. energy: -0.884 local terms energy: -187.743572 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.656 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: 378 Temperature: 1.000000 Total energy: -621.971165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.971165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.061084 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -198.610 Base-Backbone interact. energy: -1.200 local terms energy: -183.640099 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -57.004 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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -604.150882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.150882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221005 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -181.015 Base-Backbone interact. energy: -0.321 local terms energy: -170.831638 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -51.176 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -574.787086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897096 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.074 local terms energy: -179.758144 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -51.914 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -582.973612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376313 (E_RNA) where: Base-Base interactions energy: -408.199 where: short stacking energy: -177.880 Base-Backbone interact. energy: -0.169 local terms energy: -175.008169 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -520.579512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.579512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613443 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.584 local terms energy: -149.957148 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -43.461 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -330.565119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.565119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.619974 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.263 local terms energy: -127.423871 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -22.020 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: 378 Temperature: 1.300000 Total energy: -357.539319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.539319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.084089 (E_RNA) where: Base-Base interactions energy: -227.345 where: short stacking energy: -107.405 Base-Backbone interact. energy: 1.330 local terms energy: -132.069319 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -295.783952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.783952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.922518 (E_RNA) where: Base-Base interactions energy: -191.901 where: short stacking energy: -87.582 Base-Backbone interact. energy: -1.468 local terms energy: -102.553178 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -8.189 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -629.416935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.416935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.471445 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -195.305 Base-Backbone interact. energy: 1.214 local terms energy: -191.152254 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -627.576697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.576697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.576697 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -190.016 Base-Backbone interact. energy: -0.629 local terms energy: -185.442021 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.000000 Total energy: -618.331191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.331191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.540844 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -188.157 Base-Backbone interact. energy: -0.442 local terms energy: -188.195939 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -55.781 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -579.344471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404012 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -181.481 Base-Backbone interact. energy: -0.344 local terms energy: -163.952330 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -52.568 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -584.717456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.717456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.718952 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -177.359 Base-Backbone interact. energy: -0.625 local terms energy: -165.861326 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -532.369108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.598365 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.875 local terms energy: -161.009982 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -44.051 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -564.628488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.628488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801736 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -173.325 Base-Backbone interact. energy: -1.533 local terms energy: -166.851142 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -53.632 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -372.274713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.091116 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -124.771 Base-Backbone interact. energy: 0.856 local terms energy: -137.303809 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -326.238592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.238592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.633643 (E_RNA) where: Base-Base interactions energy: -201.432 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.134 local terms energy: -125.067809 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -331.468273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.468273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.888710 (E_RNA) where: Base-Base interactions energy: -206.486 where: short stacking energy: -111.273 Base-Backbone interact. energy: -1.745 local terms energy: -123.656888 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -24.864 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -634.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.385071 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -196.098 Base-Backbone interact. energy: -0.594 local terms energy: -194.322513 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -53.504 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -613.414702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718435 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -180.474 Base-Backbone interact. energy: -0.111 local terms energy: -184.074443 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -587.026075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.026075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.157685 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -179.865 Base-Backbone interact. energy: -0.106 local terms energy: -167.180402 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.586 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: 380 Temperature: 1.050000 Total energy: -595.444713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.444713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508213 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -194.049 Base-Backbone interact. energy: -0.410 local terms energy: -166.133511 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -54.192 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: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -543.424508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.760660 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.190 local terms energy: -172.226404 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -42.902 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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -575.889181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.889181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.905451 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -187.954 Base-Backbone interact. energy: -0.714 local terms energy: -156.841035 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -51.668 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -573.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832252 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -176.548 Base-Backbone interact. energy: 0.414 local terms energy: -163.373480 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -51.274 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -397.164683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.164683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.337972 (E_RNA) where: Base-Base interactions energy: -253.534 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.181 local terms energy: -143.623184 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -345.078401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.078401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.200035 (E_RNA) where: Base-Base interactions energy: -229.571 where: short stacking energy: -101.576 Base-Backbone interact. energy: 0.523 local terms energy: -116.151506 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -335.643357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.643357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.928062 (E_RNA) where: Base-Base interactions energy: -212.384 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.360 local terms energy: -123.183560 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -23.064 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -636.810042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.810042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.893145 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -198.091 Base-Backbone interact. energy: -0.391 local terms energy: -187.390370 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -55.259 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -613.500004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.500004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.549272 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -198.946 Base-Backbone interact. energy: -0.038 local terms energy: -182.795238 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -602.740216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.740216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.832302 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -191.411 Base-Backbone interact. energy: -1.549 local terms energy: -171.808317 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -608.724850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733786 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -190.043 Base-Backbone interact. energy: -0.174 local terms energy: -183.913309 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -57.958 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -548.833561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178114 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -166.166 Base-Backbone interact. energy: -1.247 local terms energy: -164.917429 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -569.451727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545474 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.575 local terms energy: -164.950470 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.438 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -561.509873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618755 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -178.829 Base-Backbone interact. energy: -1.788 local terms energy: -162.398621 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.805 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -348.508495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.508495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.595437 (E_RNA) where: Base-Base interactions energy: -226.500 where: short stacking energy: -122.113 Base-Backbone interact. energy: 0.915 local terms energy: -123.010655 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -360.822142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.822142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.007751 (E_RNA) where: Base-Base interactions energy: -231.335 where: short stacking energy: -104.180 Base-Backbone interact. energy: 1.285 local terms energy: -130.958062 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -287.810509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.810509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.992617 (E_RNA) where: Base-Base interactions energy: -165.041 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.784 local terms energy: -122.166813 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -12.859 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -638.173311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.173311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.714053 (E_RNA) where: Base-Base interactions energy: -448.031 where: short stacking energy: -197.739 Base-Backbone interact. energy: -0.913 local terms energy: -189.770012 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -56.027 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -624.433636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.433636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.661197 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -189.087 Base-Backbone interact. energy: 0.166 local terms energy: -191.472212 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -621.800805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.800805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.021681 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -188.797 Base-Backbone interact. energy: -0.721 local terms energy: -188.549079 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -55.225 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -586.642982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763077 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -190.330 Base-Backbone interact. energy: -0.283 local terms energy: -165.755735 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.040 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -583.552927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631865 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -183.904 Base-Backbone interact. energy: -0.275 local terms energy: -172.394894 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -53.888 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -562.281089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.485624 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -182.448 Base-Backbone interact. energy: -0.609 local terms energy: -169.057648 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -568.866934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.866934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297678 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.319 local terms energy: -174.843012 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.599 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -339.628180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.628180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.698989 (E_RNA) where: Base-Base interactions energy: -223.343 where: short stacking energy: -95.689 Base-Backbone interact. energy: -1.497 local terms energy: -114.859119 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -16.045 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: 382 Temperature: 1.300000 Total energy: -311.870733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.870733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.097401 (E_RNA) where: Base-Base interactions energy: -203.739 where: short stacking energy: -104.603 Base-Backbone interact. energy: -0.397 local terms energy: -107.961934 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -19.446 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -328.640401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.640401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.827212 (E_RNA) where: Base-Base interactions energy: -213.381 where: short stacking energy: -89.937 Base-Backbone interact. energy: -0.550 local terms energy: -114.896882 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -20.945 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -635.105444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.105444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.185554 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -200.227 Base-Backbone interact. energy: -0.013 local terms energy: -187.608895 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -624.723391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.723391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.751938 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -195.241 Base-Backbone interact. energy: -0.077 local terms energy: -186.539006 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -618.306791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.306791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.321499 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -190.588 Base-Backbone interact. energy: -0.113 local terms energy: -179.977290 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -56.028 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: 383 Temperature: 1.050000 Total energy: -585.593195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662819 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -179.347 Base-Backbone interact. energy: -0.020 local terms energy: -158.187701 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -50.436 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -571.416487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.416487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679615 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -185.050 Base-Backbone interact. energy: -0.013 local terms energy: -171.216014 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -50.221 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: 383 Temperature: 1.150000 Total energy: -589.455522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.455522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487111 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -189.464 Base-Backbone interact. energy: -0.042 local terms energy: -170.751910 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.337 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -558.103554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.103554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.154750 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.064 local terms energy: -174.901892 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -360.771254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.877020 (E_RNA) where: Base-Base interactions energy: -242.548 where: short stacking energy: -103.382 Base-Backbone interact. energy: -1.378 local terms energy: -116.950613 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -329.918343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.918343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.111018 (E_RNA) where: Base-Base interactions energy: -205.017 where: short stacking energy: -113.175 Base-Backbone interact. energy: -0.949 local terms energy: -124.145530 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -317.031381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.031381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.181213 (E_RNA) where: Base-Base interactions energy: -201.515 where: short stacking energy: -116.105 Base-Backbone interact. energy: 1.230 local terms energy: -116.896672 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -25.381 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -630.700169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.700169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.785671 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -197.457 Base-Backbone interact. energy: -0.010 local terms energy: -188.490818 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -617.112684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.112684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.231157 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -209.078 Base-Backbone interact. energy: 0.988 local terms energy: -183.279971 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -619.593293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.593293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.646084 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -201.246 Base-Backbone interact. energy: 0.616 local terms energy: -182.472489 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -55.399 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -612.056272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.056272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.147555 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -187.550 Base-Backbone interact. energy: -0.749 local terms energy: -171.361301 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -53.133 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: 384 Temperature: 1.100000 Total energy: -601.577440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834461 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -193.228 Base-Backbone interact. energy: 1.049 local terms energy: -170.599615 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -55.837 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -548.642663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.642663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820804 (E_RNA) where: Base-Base interactions energy: -382.055 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.268 local terms energy: -166.498516 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -526.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844448 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.318 local terms energy: -159.378191 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -368.802257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.802257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.900588 (E_RNA) where: Base-Base interactions energy: -236.635 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.127 local terms energy: -132.137875 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -28.848 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: 384 Temperature: 1.300000 Total energy: -317.642484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.642484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.912118 (E_RNA) where: Base-Base interactions energy: -200.533 where: short stacking energy: -98.084 Base-Backbone interact. energy: 0.672 local terms energy: -118.051288 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -12.674 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -328.826176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.826176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.881211 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -97.054 Base-Backbone interact. energy: 0.582 local terms energy: -130.362059 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -18.755 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -632.308122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.308122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.529775 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -190.804 Base-Backbone interact. energy: -0.700 local terms energy: -190.531897 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -52.935 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -637.937050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.937050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.937050 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -200.221 Base-Backbone interact. energy: -0.576 local terms energy: -191.606824 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.000000 Total energy: -624.273325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.273325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.520521 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -200.404 Base-Backbone interact. energy: -0.076 local terms energy: -186.275551 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -609.130312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.130312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370404 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.029 local terms energy: -181.067073 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -598.610537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.610537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.862330 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -190.034 Base-Backbone interact. energy: -1.024 local terms energy: -169.587349 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -52.818 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: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -543.900626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.900626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.952668 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.449 local terms energy: -163.633341 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -47.177 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -553.261498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.269546 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.565 local terms energy: -160.140312 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.859 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: 385 Temperature: 1.250000 Total energy: -354.051246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.051246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.180311 (E_RNA) where: Base-Base interactions energy: -236.395 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.044 local terms energy: -117.741567 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -25.883 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: 385 Temperature: 1.300000 Total energy: -311.145105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.145105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.245390 (E_RNA) where: Base-Base interactions energy: -199.577 where: short stacking energy: -96.393 Base-Backbone interact. energy: -0.498 local terms energy: -111.170155 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -325.727521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.727521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936091 (E_RNA) where: Base-Base interactions energy: -207.676 where: short stacking energy: -103.668 Base-Backbone interact. energy: -0.477 local terms energy: -117.783288 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -22.286 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -627.616118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.616118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.709540 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -191.080 Base-Backbone interact. energy: -0.019 local terms energy: -184.431927 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -51.890 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: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -621.198646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.198646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.368179 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -203.578 Base-Backbone interact. energy: -0.737 local terms energy: -186.807553 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -54.269 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -607.412634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.412634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.530850 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -189.723 Base-Backbone interact. energy: -0.270 local terms energy: -182.012528 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -53.138 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: 386 Temperature: 1.050000 Total energy: -608.338068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.338068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356710 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -189.024 Base-Backbone interact. energy: -0.231 local terms energy: -179.335120 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -53.883 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: 386 Temperature: 1.100000 Total energy: -594.069137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235199 (E_RNA) where: Base-Base interactions energy: -416.184 where: short stacking energy: -182.720 Base-Backbone interact. energy: -0.412 local terms energy: -177.639734 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -53.597 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -535.953619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050294 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.177 local terms energy: -162.860560 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -559.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.982704 (E_RNA) where: Base-Base interactions energy: -395.191 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.523 local terms energy: -164.267868 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -46.488 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -421.301937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.301937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.307016 (E_RNA) where: Base-Base interactions energy: -280.318 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.945 local terms energy: -140.044011 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -26.627 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -339.820309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.820309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.097402 (E_RNA) where: Base-Base interactions energy: -226.694 where: short stacking energy: -105.115 Base-Backbone interact. energy: -2.195 local terms energy: -111.208507 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -16.248 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -320.897346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.897346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.186280 (E_RNA) where: Base-Base interactions energy: -200.421 where: short stacking energy: -101.875 Base-Backbone interact. energy: -1.778 local terms energy: -118.987009 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -21.458 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -636.111608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.111608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.111608 (E_RNA) where: Base-Base interactions energy: -455.133 where: short stacking energy: -201.906 Base-Backbone interact. energy: -0.329 local terms energy: -180.649312 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -624.650886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.650886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.667806 (E_RNA) where: Base-Base interactions energy: -444.534 where: short stacking energy: -194.530 Base-Backbone interact. energy: 4.103 local terms energy: -184.237093 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -54.039 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: 387 Temperature: 1.000000 Total energy: -605.512105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.569467 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -191.282 Base-Backbone interact. energy: -0.356 local terms energy: -183.602730 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -601.445731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681228 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -191.538 Base-Backbone interact. energy: -0.338 local terms energy: -177.293235 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -53.648 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -575.713897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.713897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792962 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -177.974 Base-Backbone interact. energy: -0.684 local terms energy: -168.008071 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -569.304943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329873 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.464 local terms energy: -176.226311 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -52.156 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -540.336574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.336574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.693225 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -180.884 Base-Backbone interact. energy: 1.659 local terms energy: -162.929679 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -381.902060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.063078 (E_RNA) where: Base-Base interactions energy: -245.418 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.349 local terms energy: -136.296375 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -26.850 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -325.165209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.165209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.227568 (E_RNA) where: Base-Base interactions energy: -203.396 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.211 local terms energy: -121.619927 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -26.622 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -324.703387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.703387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.834916 (E_RNA) where: Base-Base interactions energy: -203.697 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.761 local terms energy: -120.377305 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -18.966 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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -639.047828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.047828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.146710 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -201.327 Base-Backbone interact. energy: -0.005 local terms energy: -193.244835 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -55.008 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: 388 Temperature: 0.950000 Total energy: -627.480811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.480811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.508290 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -194.530 Base-Backbone interact. energy: -0.007 local terms energy: -184.743593 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -53.293 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: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -613.821937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.821937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.860813 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -194.113 Base-Backbone interact. energy: -0.414 local terms energy: -171.923786 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -52.750 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -603.885858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939096 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -181.214 Base-Backbone interact. energy: -0.034 local terms energy: -179.199165 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -599.415435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637732 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -185.543 Base-Backbone interact. energy: -1.908 local terms energy: -184.353298 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -54.893 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -561.975887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.975887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552555 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -178.688 Base-Backbone interact. energy: -0.102 local terms energy: -169.933608 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -528.755424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.755424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.175584 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -148.753 Base-Backbone interact. energy: -1.176 local terms energy: -158.654799 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -42.587 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -367.752517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.752517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.021236 (E_RNA) where: Base-Base interactions energy: -250.576 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.583 local terms energy: -116.861800 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -26.689 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: 388 Temperature: 1.300000 Total energy: -312.476961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.476961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.493338 (E_RNA) where: Base-Base interactions energy: -190.978 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.728 local terms energy: -120.786672 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -329.994381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.994381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.071375 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -96.166 Base-Backbone interact. energy: -0.729 local terms energy: -119.024766 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -631.420718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.420718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.509731 (E_RNA) where: Base-Base interactions energy: -454.680 where: short stacking energy: -192.550 Base-Backbone interact. energy: -0.477 local terms energy: -176.352568 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -621.560925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.750800 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -199.929 Base-Backbone interact. energy: -0.857 local terms energy: -191.697255 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -54.064 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -612.506794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.506794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.582672 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -190.967 Base-Backbone interact. energy: -0.244 local terms energy: -181.754456 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -598.396757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.779854 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -183.052 Base-Backbone interact. energy: -0.991 local terms energy: -183.123679 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -54.669 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -586.063318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089227 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.075 local terms energy: -169.947822 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -548.707885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.707885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075573 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.139 local terms energy: -172.688625 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.656 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -560.522525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712905 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.396 local terms energy: -171.467688 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -343.394276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.394276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.629486 (E_RNA) where: Base-Base interactions energy: -210.121 where: short stacking energy: -122.797 Base-Backbone interact. energy: 0.740 local terms energy: -134.248421 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -26.630 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -365.879034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.879034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.141664 (E_RNA) where: Base-Base interactions energy: -245.970 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.290 local terms energy: -119.881696 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -29.613 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -304.113832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.113832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.334773 (E_RNA) where: Base-Base interactions energy: -183.984 where: short stacking energy: -91.984 Base-Backbone interact. energy: -0.533 local terms energy: -119.817900 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -17.415 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -636.540792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.540792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.723576 (E_RNA) where: Base-Base interactions energy: -448.646 where: short stacking energy: -193.863 Base-Backbone interact. energy: -0.845 local terms energy: -187.232771 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -628.309891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.309891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.309891 (E_RNA) where: Base-Base interactions energy: -446.831 where: short stacking energy: -192.502 Base-Backbone interact. energy: -0.148 local terms energy: -181.330638 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: -0.000 (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: 390 Temperature: 1.000000 Total energy: -610.324672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.324672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431737 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -189.736 Base-Backbone interact. energy: -0.217 local terms energy: -177.237084 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.750 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -602.663160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.663160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702373 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.940 local terms energy: -173.477802 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -54.158 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -599.031280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209887 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -184.764 Base-Backbone interact. energy: -0.093 local terms energy: -179.703398 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -53.216 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -532.116835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.116835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.456283 (E_RNA) where: Base-Base interactions energy: -368.504 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.338 local terms energy: -163.613704 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.841 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -548.108019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291111 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.016 local terms energy: -170.325251 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.297 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -322.437110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.437110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.601588 (E_RNA) where: Base-Base interactions energy: -201.337 where: short stacking energy: -104.550 Base-Backbone interact. energy: -0.487 local terms energy: -120.777533 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -23.508 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -323.118485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.343782 (E_RNA) where: Base-Base interactions energy: -210.173 where: short stacking energy: -113.221 Base-Backbone interact. energy: 0.029 local terms energy: -113.199556 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.456 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -307.658461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.658461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.372488 (E_RNA) where: Base-Base interactions energy: -186.839 where: short stacking energy: -99.411 Base-Backbone interact. energy: -1.499 local terms energy: -120.034224 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. 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: -628.149913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.149913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.163497 (E_RNA) where: Base-Base interactions energy: -445.178 where: short stacking energy: -189.762 Base-Backbone interact. energy: -0.580 local terms energy: -182.405240 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -619.296559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.296559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.327058 (E_RNA) where: Base-Base interactions energy: -437.579 where: short stacking energy: -190.321 Base-Backbone interact. energy: -0.019 local terms energy: -181.729931 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -614.558939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.558939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636750 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -191.613 Base-Backbone interact. energy: 0.397 local terms energy: -177.633883 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -55.238 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -608.165354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188636 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -194.570 Base-Backbone interact. energy: -0.160 local terms energy: -180.133308 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -56.200 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: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -605.224857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.224857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.224857 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -190.865 Base-Backbone interact. energy: -0.023 local terms energy: -184.007886 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -551.258124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.505669 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -166.436 Base-Backbone interact. energy: 0.723 local terms energy: -176.373302 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -562.315763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407412 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -182.971 Base-Backbone interact. energy: -0.251 local terms energy: -162.731019 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -53.701 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -366.863160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.863160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.178331 (E_RNA) where: Base-Base interactions energy: -223.035 where: short stacking energy: -122.709 Base-Backbone interact. energy: -0.412 local terms energy: -143.731733 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -33.514 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -302.928088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.928088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.054028 (E_RNA) where: Base-Base interactions energy: -184.759 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.127 local terms energy: -118.167191 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -8.985 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: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -307.342411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.342411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.621097 (E_RNA) where: Base-Base interactions energy: -194.275 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.705 local terms energy: -112.641054 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -628.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.092283 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -193.491 Base-Backbone interact. energy: -0.047 local terms energy: -190.536668 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -53.777 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -629.086519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.086519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.501631 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -183.045 Base-Backbone interact. energy: -0.871 local terms energy: -189.104379 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -53.466 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -608.093144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.093144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110618 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -194.557 Base-Backbone interact. energy: -0.062 local terms energy: -177.620063 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -55.620 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: 392 Temperature: 1.050000 Total energy: -611.907932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.907932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.095723 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -187.863 Base-Backbone interact. energy: -1.017 local terms energy: -182.363564 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -53.932 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: 392 Temperature: 1.100000 Total energy: -592.806920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.856610 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -190.939 Base-Backbone interact. energy: -0.025 local terms energy: -176.494610 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -54.208 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -551.164141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.164141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.379400 (E_RNA) where: Base-Base interactions energy: -371.527 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.642 local terms energy: -179.209909 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -53.973 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -572.098027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.411416 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -179.958 Base-Backbone interact. energy: -1.659 local terms energy: -173.054081 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -327.748958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.748958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.933206 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -100.391 Base-Backbone interact. energy: -1.531 local terms energy: -107.697178 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -12.950 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -309.630341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.630341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.790862 (E_RNA) where: Base-Base interactions energy: -200.318 where: short stacking energy: -104.843 Base-Backbone interact. energy: -0.279 local terms energy: -109.193389 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -20.790 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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -290.091064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.091064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.791233 (E_RNA) where: Base-Base interactions energy: -173.822 where: short stacking energy: -86.735 Base-Backbone interact. energy: -0.223 local terms energy: -116.746161 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -624.542982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.542982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.571946 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -194.660 Base-Backbone interact. energy: 0.779 local terms energy: -183.418813 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -609.147634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193514 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -197.135 Base-Backbone interact. energy: -2.369 local terms energy: -175.107829 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -603.983508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.983508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.983508 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -192.143 Base-Backbone interact. energy: -0.336 local terms energy: -180.660825 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -595.787271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787271 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -183.586 Base-Backbone interact. energy: -0.104 local terms energy: -167.973932 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -595.667133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863356 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -192.310 Base-Backbone interact. energy: -0.599 local terms energy: -177.386764 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -575.349401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956520 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -180.040 Base-Backbone interact. energy: -0.476 local terms energy: -171.877880 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -55.445 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: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -549.883187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.883187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076402 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -173.452 Base-Backbone interact. energy: 0.453 local terms energy: -167.533444 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -53.835 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -335.391318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.391318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.652834 (E_RNA) where: Base-Base interactions energy: -213.807 where: short stacking energy: -89.506 Base-Backbone interact. energy: -1.880 local terms energy: -119.966409 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -14.053 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -319.925432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.925432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.175908 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -96.683 Base-Backbone interact. energy: -2.459 local terms energy: -112.698885 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -9.839 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -297.847795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.847795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.889007 (E_RNA) where: Base-Base interactions energy: -177.208 where: short stacking energy: -78.565 Base-Backbone interact. energy: -0.337 local terms energy: -120.344030 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -5.118 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -630.452577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.452577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.478253 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -200.798 Base-Backbone interact. energy: -1.950 local terms energy: -181.516196 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -53.398 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -613.707152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.743263 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -183.930 Base-Backbone interact. energy: 0.189 local terms energy: -192.989451 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -49.941 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: 394 Temperature: 1.000000 Total energy: -616.734956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.734956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.020805 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -197.934 Base-Backbone interact. energy: -0.287 local terms energy: -177.821265 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -53.290 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: 394 Temperature: 1.050000 Total energy: -606.000535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109293 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -181.053 Base-Backbone interact. energy: -0.535 local terms energy: -189.044550 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -52.231 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -594.730984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862837 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -189.801 Base-Backbone interact. energy: -0.416 local terms energy: -175.387668 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -54.993 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: 394 Temperature: 1.150000 Total energy: -579.319642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459890 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.170 local terms energy: -168.225648 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.686 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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -490.063026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.063026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.193185 (E_RNA) where: Base-Base interactions energy: -323.382 where: short stacking energy: -147.878 Base-Backbone interact. energy: -1.067 local terms energy: -165.743818 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -330.509295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.509295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.666720 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.223 local terms energy: -115.539680 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -16.610 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -357.076478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.076478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.127677 (E_RNA) where: Base-Base interactions energy: -241.181 where: short stacking energy: -101.874 Base-Backbone interact. energy: 0.133 local terms energy: -116.079646 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -23.293 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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -304.818591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.818591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.882435 (E_RNA) where: Base-Base interactions energy: -193.092 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.710 local terms energy: -111.080959 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -12.070 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -629.589671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.589671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.589671 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -202.471 Base-Backbone interact. energy: -1.029 local terms energy: -181.092090 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -611.276370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722343 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -185.869 Base-Backbone interact. energy: -0.826 local terms energy: -191.189321 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -614.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.255384 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -189.629 Base-Backbone interact. energy: -0.243 local terms energy: -180.233372 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -600.612376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.612376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722232 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -188.379 Base-Backbone interact. energy: -0.648 local terms energy: -176.072083 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -56.508 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: 395 Temperature: 1.100000 Total energy: -585.479794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520891 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -186.465 Base-Backbone interact. energy: -0.458 local terms energy: -159.650678 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -579.547798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590299 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -178.902 Base-Backbone interact. energy: -0.871 local terms energy: -170.052716 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -527.973893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.973893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.734898 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -175.321 Base-Backbone interact. energy: -1.540 local terms energy: -157.724665 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -49.739 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -414.205702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.205702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.264951 (E_RNA) where: Base-Base interactions energy: -282.037 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.344 local terms energy: -131.884363 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -28.164 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -338.261019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.261019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.351553 (E_RNA) where: Base-Base interactions energy: -207.262 where: short stacking energy: -100.187 Base-Backbone interact. energy: 0.500 local terms energy: -131.589635 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -27.166 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -307.058109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.058109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.576294 (E_RNA) where: Base-Base interactions energy: -195.343 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.641 local terms energy: -111.592324 where: bonds (distance) C4'-P energy: -6.928 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -632.171781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.171781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.199195 (E_RNA) where: Base-Base interactions energy: -449.237 where: short stacking energy: -199.379 Base-Backbone interact. energy: -0.314 local terms energy: -182.647943 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -51.280 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -622.516819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.516819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.560025 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -190.094 Base-Backbone interact. energy: -0.558 local terms energy: -184.648168 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -56.438 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: 396 Temperature: 1.000000 Total energy: -616.309338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.309338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.707940 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -191.289 Base-Backbone interact. energy: 0.191 local terms energy: -190.819243 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -601.769927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898269 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -193.309 Base-Backbone interact. energy: -0.131 local terms energy: -177.551480 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -568.680603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.051239 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -180.685 Base-Backbone interact. energy: -0.844 local terms energy: -167.319369 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -52.959 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: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -569.765591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416372 (E_RNA) where: Base-Base interactions energy: -402.811 where: short stacking energy: -182.517 Base-Backbone interact. energy: -1.044 local terms energy: -166.561354 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -531.039835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.039835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.489899 (E_RNA) where: Base-Base interactions energy: -368.658 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.283 local terms energy: -162.549460 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -53.815 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -456.498257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.498257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.675222 (E_RNA) where: Base-Base interactions energy: -304.947 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.229 local terms energy: -151.499051 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -337.074340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.074340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.270288 (E_RNA) where: Base-Base interactions energy: -209.398 where: short stacking energy: -109.088 Base-Backbone interact. energy: 0.969 local terms energy: -128.841151 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -27.887 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: 396 Temperature: 1.350000 Total energy: -344.300586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413580 (E_RNA) where: Base-Base interactions energy: -206.734 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.878 local terms energy: -136.801573 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -30.733 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -631.086951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.086951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.132283 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -191.436 Base-Backbone interact. energy: -0.302 local terms energy: -185.214564 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -623.768915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.768915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.768915 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -194.512 Base-Backbone interact. energy: -0.694 local terms energy: -190.955624 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -57.131 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: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -613.569416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.569416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.897530 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -188.944 Base-Backbone interact. energy: -0.408 local terms energy: -177.874477 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -55.094 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -596.042545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.042545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072530 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -179.230 Base-Backbone interact. energy: -1.051 local terms energy: -175.041596 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.295 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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -583.508015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538402 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.363 local terms energy: -169.069506 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -50.486 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -549.659394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944278 (E_RNA) where: Base-Base interactions energy: -379.919 where: short stacking energy: -177.654 Base-Backbone interact. energy: -0.415 local terms energy: -169.610593 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -555.466804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570710 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -179.265 Base-Backbone interact. energy: -1.461 local terms energy: -159.411769 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -466.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063622 (E_RNA) where: Base-Base interactions energy: -313.618 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.085 local terms energy: -153.361442 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -349.513741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.513741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.889724 (E_RNA) where: Base-Base interactions energy: -218.533 where: short stacking energy: -113.657 Base-Backbone interact. energy: 5.919 local terms energy: -137.276208 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -304.053030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.053030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.186770 (E_RNA) where: Base-Base interactions energy: -185.744 where: short stacking energy: -100.524 Base-Backbone interact. energy: -1.036 local terms energy: -117.406081 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -24.949 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -625.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.957352 (E_RNA) where: Base-Base interactions energy: -445.164 where: short stacking energy: -197.151 Base-Backbone interact. energy: 0.551 local terms energy: -181.344757 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -53.534 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: 398 Temperature: 0.950000 Total energy: -629.258589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.258589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.284051 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -192.036 Base-Backbone interact. energy: -0.128 local terms energy: -192.666683 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -604.324960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.324960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.324960 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -181.704 Base-Backbone interact. energy: -0.774 local terms energy: -182.770051 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: -0.000 (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: 398 Temperature: 1.050000 Total energy: -587.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255117 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -187.073 Base-Backbone interact. energy: -0.326 local terms energy: -177.616566 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -52.699 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: 398 Temperature: 1.100000 Total energy: -589.644368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713232 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -185.310 Base-Backbone interact. energy: 0.341 local terms energy: -164.173221 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -540.200977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.200977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272812 (E_RNA) where: Base-Base interactions energy: -374.437 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.156 local terms energy: -165.679524 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -50.274 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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -545.641330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170201 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.357 local terms energy: -162.370010 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -452.674620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.674620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.806816 (E_RNA) where: Base-Base interactions energy: -310.893 where: short stacking energy: -132.151 Base-Backbone interact. energy: 0.179 local terms energy: -142.092694 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -30.278 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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -323.203289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.203289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.243943 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.455 local terms energy: -119.589460 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -22.634 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -318.326693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.326693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.485003 (E_RNA) where: Base-Base interactions energy: -205.651 where: short stacking energy: -101.838 Base-Backbone interact. energy: 2.920 local terms energy: -115.754351 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -19.283 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -630.487434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.487434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.520388 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -192.978 Base-Backbone interact. energy: -1.598 local terms energy: -190.041303 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -55.930 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -618.286592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.286592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.471237 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -197.697 Base-Backbone interact. energy: -1.615 local terms energy: -191.849287 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -50.415 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -625.403980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.403980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.461268 (E_RNA) where: Base-Base interactions energy: -446.084 where: short stacking energy: -197.336 Base-Backbone interact. energy: 0.390 local terms energy: -179.768172 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -587.629165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629165 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -183.679 Base-Backbone interact. energy: 0.157 local terms energy: -177.760766 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 1.100000 Total energy: -602.428334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545322 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -177.001 Base-Backbone interact. energy: -0.964 local terms energy: -189.408912 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -578.064685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086564 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -184.564 Base-Backbone interact. energy: -0.316 local terms energy: -167.671139 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -51.914 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -533.875516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.875516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.160121 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -161.469 Base-Backbone interact. energy: -1.482 local terms energy: -159.277243 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.721 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -459.164371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.164371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.248200 (E_RNA) where: Base-Base interactions energy: -312.923 where: short stacking energy: -142.495 Base-Backbone interact. energy: 4.028 local terms energy: -150.353433 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.674 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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -323.654386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.654386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.732202 (E_RNA) where: Base-Base interactions energy: -200.573 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.239 local terms energy: -122.919670 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -16.717 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: 399 Temperature: 1.350000 Total energy: -327.899042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.899042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.124221 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.506 local terms energy: -124.973685 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -19.986 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -620.593434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.593434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.872160 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -187.581 Base-Backbone interact. energy: -0.018 local terms energy: -190.996980 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -56.300 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -626.359358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.359358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.370681 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -192.769 Base-Backbone interact. energy: -0.615 local terms energy: -182.863632 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -602.754646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.864901 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -185.991 Base-Backbone interact. energy: -0.404 local terms energy: -180.248470 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -52.541 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: 400 Temperature: 1.050000 Total energy: -617.362848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.362848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.626517 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -188.097 Base-Backbone interact. energy: -0.009 local terms energy: -185.181455 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -578.818578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943644 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -180.316 Base-Backbone interact. energy: -0.578 local terms energy: -166.186017 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -583.103447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.103447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324473 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.303 local terms energy: -171.579715 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -51.165 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -537.125185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247919 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.308 local terms energy: -157.806011 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -479.798174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.798174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.847515 (E_RNA) where: Base-Base interactions energy: -331.397 where: short stacking energy: -148.129 Base-Backbone interact. energy: 0.763 local terms energy: -149.213089 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -321.307065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.307065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.514449 (E_RNA) where: Base-Base interactions energy: -203.286 where: short stacking energy: -95.837 Base-Backbone interact. energy: -0.875 local terms energy: -117.353681 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -304.048831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.048831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.138485 (E_RNA) where: Base-Base interactions energy: -191.322 where: short stacking energy: -85.122 Base-Backbone interact. energy: -1.001 local terms energy: -111.814915 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -11.205 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -634.497501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.497501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.648176 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -193.362 Base-Backbone interact. energy: -2.193 local terms energy: -191.297034 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -55.528 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -621.196986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.196986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.775052 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -197.316 Base-Backbone interact. energy: -0.541 local terms energy: -176.190807 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -51.999 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -616.401312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.401312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.549523 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -190.780 Base-Backbone interact. energy: -1.725 local terms energy: -183.650449 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -48.647 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -614.297479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.401649 (E_RNA) where: Base-Base interactions energy: -442.749 where: short stacking energy: -200.047 Base-Backbone interact. energy: -0.583 local terms energy: -171.070322 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -54.550 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: 401 Temperature: 1.100000 Total energy: -584.426784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.426784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632005 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -184.509 Base-Backbone interact. energy: -0.456 local terms energy: -167.620777 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -587.470241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833192 (E_RNA) where: Base-Base interactions energy: -416.424 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.124 local terms energy: -171.284989 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.856 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -541.975820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.975820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233553 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -176.813 Base-Backbone interact. energy: -1.502 local terms energy: -155.289451 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -48.250 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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -470.672012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.672012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855367 (E_RNA) where: Base-Base interactions energy: -319.731 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.567 local terms energy: -150.557281 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -34.776 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -326.934191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.934191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.035425 (E_RNA) where: Base-Base interactions energy: -203.364 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.358 local terms energy: -123.313617 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -302.587903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.587903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.923236 (E_RNA) where: Base-Base interactions energy: -192.633 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.391 local terms energy: -109.899292 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -641.262789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.262789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.303339 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -195.518 Base-Backbone interact. energy: -0.637 local terms energy: -193.570274 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.788 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -620.800420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.800420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.827600 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -196.842 Base-Backbone interact. energy: -0.651 local terms energy: -172.577727 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -53.986 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -611.990644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.990644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.303841 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -195.335 Base-Backbone interact. energy: -0.148 local terms energy: -185.130080 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -54.737 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: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -598.050750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079231 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.945 local terms energy: -163.985335 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.573 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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -585.689015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759196 (E_RNA) where: Base-Base interactions energy: -418.837 where: short stacking energy: -178.832 Base-Backbone interact. energy: -0.224 local terms energy: -166.698197 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -53.297 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -587.869114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972280 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -173.553 Base-Backbone interact. energy: -1.031 local terms energy: -177.680948 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.377 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -558.061129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705893 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.013 local terms energy: -168.812382 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.343 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: 402 Temperature: 1.250000 Total energy: -450.086538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.086538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.165452 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -119.995 Base-Backbone interact. energy: -0.400 local terms energy: -140.069806 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -27.400 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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -327.321293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.419714 (E_RNA) where: Base-Base interactions energy: -198.816 where: short stacking energy: -118.011 Base-Backbone interact. energy: 2.973 local terms energy: -132.576060 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -307.345292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.345292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.376411 (E_RNA) where: Base-Base interactions energy: -190.498 where: short stacking energy: -98.274 Base-Backbone interact. energy: -0.040 local terms energy: -116.838382 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -631.150278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.150278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.194919 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -189.856 Base-Backbone interact. energy: -1.986 local terms energy: -189.942949 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -623.547514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.547514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.816547 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -193.732 Base-Backbone interact. energy: -1.326 local terms energy: -177.480475 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -608.586235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.586235 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -185.373 Base-Backbone interact. energy: -0.800 local terms energy: -176.040365 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: -0.000 (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: 403 Temperature: 1.050000 Total energy: -602.950890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229471 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -190.624 Base-Backbone interact. energy: -0.303 local terms energy: -187.131054 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -56.143 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -605.211200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237971 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -192.739 Base-Backbone interact. energy: -0.299 local terms energy: -177.488089 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -48.936 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -529.678289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845540 (E_RNA) where: Base-Base interactions energy: -364.965 where: short stacking energy: -161.896 Base-Backbone interact. energy: -1.082 local terms energy: -163.798335 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -571.170662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447410 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -171.157 Base-Backbone interact. energy: -1.039 local terms energy: -167.576153 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -49.269 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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -460.378407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.378407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.598941 (E_RNA) where: Base-Base interactions energy: -312.420 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.681 local terms energy: -147.498212 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -339.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.232589 (E_RNA) where: Base-Base interactions energy: -204.175 where: short stacking energy: -108.637 Base-Backbone interact. energy: 0.205 local terms energy: -135.261879 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -27.854 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: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -316.974290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.974290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297470 (E_RNA) where: Base-Base interactions energy: -203.468 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.434 local terms energy: -113.395257 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -22.672 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -632.994005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.994005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.047060 (E_RNA) where: Base-Base interactions energy: -453.530 where: short stacking energy: -200.009 Base-Backbone interact. energy: -0.948 local terms energy: -178.569104 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -624.357311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.357311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.488035 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -192.604 Base-Backbone interact. energy: -0.022 local terms energy: -184.591259 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -603.571041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.571041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.805244 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -190.023 Base-Backbone interact. energy: -0.853 local terms energy: -171.491364 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -52.334 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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -602.123493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223527 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -188.707 Base-Backbone interact. energy: -0.297 local terms energy: -178.552733 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -50.702 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: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -602.069709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.218265 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -182.444 Base-Backbone interact. energy: -0.149 local terms energy: -183.102648 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -512.665398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895932 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.187 local terms energy: -161.409784 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -36.558 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -547.525379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.525379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.738758 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -172.490 Base-Backbone interact. energy: 0.497 local terms energy: -157.131635 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -451.985640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.985640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.105974 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.903 local terms energy: -147.598768 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -31.275 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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -321.190835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.190835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.034081 (E_RNA) where: Base-Base interactions energy: -189.100 where: short stacking energy: -102.829 Base-Backbone interact. energy: -0.265 local terms energy: -132.669341 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -17.695 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -315.898128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.898128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.014538 (E_RNA) where: Base-Base interactions energy: -207.846 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.396 local terms energy: -107.773175 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -22.476 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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -635.890410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.890410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.073120 (E_RNA) where: Base-Base interactions energy: -452.369 where: short stacking energy: -196.852 Base-Backbone interact. energy: -0.062 local terms energy: -183.641702 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -621.785603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.785603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.785603 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -193.010 Base-Backbone interact. energy: -0.005 local terms energy: -190.365807 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -613.465915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.465915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.487280 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -191.593 Base-Backbone interact. energy: -0.533 local terms energy: -180.475640 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.721 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: 405 Temperature: 1.050000 Total energy: -604.504262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659209 (E_RNA) where: Base-Base interactions energy: -426.861 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.696 local terms energy: -177.101998 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -56.386 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -586.991806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.181797 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.271 local terms energy: -183.657647 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.288654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802980 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.242 local terms energy: -163.944885 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -50.215 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -508.393282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.393282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547572 (E_RNA) where: Base-Base interactions energy: -349.108 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.111 local terms energy: -159.328409 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.140 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -472.832592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.832592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.856113 (E_RNA) where: Base-Base interactions energy: -312.586 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.382 local terms energy: -159.887213 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -40.675 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -325.793994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.793994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.947628 (E_RNA) where: Base-Base interactions energy: -202.040 where: short stacking energy: -99.742 Base-Backbone interact. energy: -1.117 local terms energy: -122.790190 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -20.380 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -311.860174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.860174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.879413 (E_RNA) where: Base-Base interactions energy: -196.934 where: short stacking energy: -103.644 Base-Backbone interact. energy: 0.286 local terms energy: -115.231028 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -15.372 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -637.002812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.002812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.038515 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -194.244 Base-Backbone interact. energy: -0.196 local terms energy: -199.296359 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -57.807 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -629.936056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.936056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.980661 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -197.858 Base-Backbone interact. energy: -0.072 local terms energy: -195.368668 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -630.043179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.043179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.043179 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -191.966 Base-Backbone interact. energy: 0.901 local terms energy: -191.832651 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -606.491299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614723 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -180.724 Base-Backbone interact. energy: -0.043 local terms energy: -178.426291 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -579.412592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455991 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -178.522 Base-Backbone interact. energy: -0.762 local terms energy: -161.936502 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -578.055262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225165 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -192.027 Base-Backbone interact. energy: 0.878 local terms energy: -166.655858 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -489.775861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.775861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.953053 (E_RNA) where: Base-Base interactions energy: -338.054 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.295 local terms energy: -151.603613 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -45.767 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: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -492.734057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.734057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900530 (E_RNA) where: Base-Base interactions energy: -364.094 where: short stacking energy: -149.028 Base-Backbone interact. energy: 0.481 local terms energy: -129.287683 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -33.175 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: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -311.827315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.827315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.088103 (E_RNA) where: Base-Base interactions energy: -188.011 where: short stacking energy: -95.928 Base-Backbone interact. energy: 0.020 local terms energy: -124.096994 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -15.535 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -303.950514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.950514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.245880 (E_RNA) where: Base-Base interactions energy: -195.831 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.269 local terms energy: -108.145464 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -27.396 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: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -622.712139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.712139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.737705 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -183.720 Base-Backbone interact. energy: 1.091 local terms energy: -181.626532 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -618.065067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.065067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.170666 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -189.301 Base-Backbone interact. energy: -1.034 local terms energy: -183.212731 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -56.641 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -608.265271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.404257 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -196.101 Base-Backbone interact. energy: -1.141 local terms energy: -181.910119 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -54.610 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -594.388404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602828 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -185.090 Base-Backbone interact. energy: -0.010 local terms energy: -178.483200 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.014 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -598.533895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.533895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585050 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -183.474 Base-Backbone interact. energy: -0.036 local terms energy: -178.495595 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -52.722 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -583.597307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626619 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.783 local terms energy: -177.668548 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -483.143622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.143622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.252563 (E_RNA) where: Base-Base interactions energy: -334.144 where: short stacking energy: -154.067 Base-Backbone interact. energy: -1.436 local terms energy: -147.673358 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -553.664294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.664294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.991254 (E_RNA) where: Base-Base interactions energy: -388.326 where: short stacking energy: -168.052 Base-Backbone interact. energy: 0.891 local terms energy: -166.556332 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -309.434099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.434099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.674388 (E_RNA) where: Base-Base interactions energy: -185.892 where: short stacking energy: -93.115 Base-Backbone interact. energy: -0.383 local terms energy: -123.399072 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -26.058 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -303.109069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.109069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.314994 (E_RNA) where: Base-Base interactions energy: -163.688 where: short stacking energy: -87.807 Base-Backbone interact. energy: -0.101 local terms energy: -139.525646 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -20.622 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -628.221291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.221291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.643582 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.483 local terms energy: -186.416072 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -620.289399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.289399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.289399 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -191.658 Base-Backbone interact. energy: 0.226 local terms energy: -196.115071 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: -0.000 (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: 408 Temperature: 1.000000 Total energy: -610.092733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.092733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.244318 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -183.617 Base-Backbone interact. energy: -0.324 local terms energy: -181.832271 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -604.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164350 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -181.128 Base-Backbone interact. energy: -1.150 local terms energy: -183.296285 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.591 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: 408 Temperature: 1.100000 Total energy: -587.690211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745057 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.004 local terms energy: -188.777781 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -52.521 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -578.256122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365147 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -197.606 Base-Backbone interact. energy: -0.014 local terms energy: -159.051953 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -54.087 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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -558.702090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.702090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756868 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.850 local terms energy: -146.867702 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -48.221 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: 408 Temperature: 1.250000 Total energy: -469.724058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.724058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.799012 (E_RNA) where: Base-Base interactions energy: -328.762 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.146 local terms energy: -140.891389 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -36.288 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -324.157012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.157012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.228764 (E_RNA) where: Base-Base interactions energy: -202.991 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.132 local terms energy: -121.105569 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -23.293 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -315.009343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.009343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.105535 (E_RNA) where: Base-Base interactions energy: -196.987 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.443 local terms energy: -117.675522 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -23.817 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -636.311191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.311191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.378718 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -201.667 Base-Backbone interact. energy: -0.066 local terms energy: -191.506589 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -620.539069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.539069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.913654 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -193.333 Base-Backbone interact. energy: -0.390 local terms energy: -187.838110 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -621.584761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.584761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.722604 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -181.868 Base-Backbone interact. energy: -1.304 local terms energy: -185.919693 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -605.132190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152479 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -183.438 Base-Backbone interact. energy: 0.454 local terms energy: -190.681723 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -58.035 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -601.647848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704321 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -190.812 Base-Backbone interact. energy: -0.636 local terms energy: -181.264465 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -594.011271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.163702 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -186.690 Base-Backbone interact. energy: 1.718 local terms energy: -178.479725 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -551.415021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566403 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.093 local terms energy: -159.665176 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.177 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: 409 Temperature: 1.250000 Total energy: -456.588917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.588917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.015768 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.318 local terms energy: -139.272918 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -29.031 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: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -323.494183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.494183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.646955 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -118.399 Base-Backbone interact. energy: -1.122 local terms energy: -114.275113 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -19.570 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -312.729237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.729237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.845917 (E_RNA) where: Base-Base interactions energy: -191.129 where: short stacking energy: -95.510 Base-Backbone interact. energy: 0.050 local terms energy: -121.766513 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -15.178 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: 410 Temperature: 0.900000 Total energy: -637.706282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.706282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.743345 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -199.508 Base-Backbone interact. energy: -0.178 local terms energy: -193.404311 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -57.524 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -615.468134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.468134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.547470 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -192.867 Base-Backbone interact. energy: -0.437 local terms energy: -192.344091 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -614.389314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.389314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.467398 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -189.647 Base-Backbone interact. energy: -0.619 local terms energy: -191.627383 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -54.845 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: 410 Temperature: 1.050000 Total energy: -603.597609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.762144 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -187.987 Base-Backbone interact. energy: -0.470 local terms energy: -169.750666 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -582.899614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.899614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056606 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -190.627 Base-Backbone interact. energy: -1.786 local terms energy: -163.560837 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -574.253195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374491 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.828 local terms energy: -160.675949 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -558.996869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.482981 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -180.068 Base-Backbone interact. energy: -1.300 local terms energy: -162.580876 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -46.326 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -489.365785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.365785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464753 (E_RNA) where: Base-Base interactions energy: -336.111 where: short stacking energy: -155.606 Base-Backbone interact. energy: 0.413 local terms energy: -153.766684 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -45.164 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -320.171102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.171102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.408004 (E_RNA) where: Base-Base interactions energy: -204.275 where: short stacking energy: -105.128 Base-Backbone interact. energy: 2.659 local terms energy: -118.791558 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -22.858 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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -305.976799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.976799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.158039 (E_RNA) where: Base-Base interactions energy: -190.620 where: short stacking energy: -107.286 Base-Backbone interact. energy: 0.114 local terms energy: -115.652137 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -632.251871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.251871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.301316 (E_RNA) where: Base-Base interactions energy: -441.711 where: short stacking energy: -198.076 Base-Backbone interact. energy: -0.673 local terms energy: -189.917514 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -54.220 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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -630.183937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.183937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.221651 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -190.974 Base-Backbone interact. energy: -0.540 local terms energy: -188.007761 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -56.270 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -608.104816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.104816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.312385 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -184.322 Base-Backbone interact. energy: 0.134 local terms energy: -184.811722 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -595.471684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785005 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -183.363 Base-Backbone interact. energy: -0.178 local terms energy: -164.189458 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.540 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -569.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069240 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.185 local terms energy: -175.945913 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -47.427 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -574.318087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.318087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.351818 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -178.393 Base-Backbone interact. energy: -0.159 local terms energy: -162.550988 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -538.540953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.580997 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.545 local terms energy: -151.136227 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -43.083 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -475.568615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.568615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.642702 (E_RNA) where: Base-Base interactions energy: -329.132 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.808 local terms energy: -145.702981 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -37.803 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: 411 Temperature: 1.300000 Total energy: -324.965203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.965203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.075657 (E_RNA) where: Base-Base interactions energy: -190.490 where: short stacking energy: -105.495 Base-Backbone interact. energy: 0.288 local terms energy: -134.873667 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -22.701 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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -309.062323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.062323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.390300 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.646 local terms energy: -115.296844 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -13.336 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: 412 Temperature: 0.900000 Total energy: -628.713542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.713542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.717896 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -194.285 Base-Backbone interact. energy: -0.864 local terms energy: -186.525421 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -54.036 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -617.917688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.917688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.946632 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -192.480 Base-Backbone interact. energy: -0.686 local terms energy: -190.804399 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -55.971 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: 412 Temperature: 1.000000 Total energy: -622.990519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.990519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.012461 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -192.372 Base-Backbone interact. energy: -0.010 local terms energy: -177.690989 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -602.821566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.821566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902685 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -190.616 Base-Backbone interact. energy: -0.053 local terms energy: -179.255485 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -51.388 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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -577.356744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.403171 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.314 local terms energy: -179.171090 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -574.088488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228258 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -182.466 Base-Backbone interact. energy: -0.240 local terms energy: -160.602875 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.913 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -566.448258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521757 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -178.227 Base-Backbone interact. energy: -1.073 local terms energy: -166.256717 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -54.538 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -466.753832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.753832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.958639 (E_RNA) where: Base-Base interactions energy: -320.180 where: short stacking energy: -146.230 Base-Backbone interact. energy: -1.381 local terms energy: -145.398008 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -325.476558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.606438 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -114.846 Base-Backbone interact. energy: -0.206 local terms energy: -112.288648 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -22.186 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: 412 Temperature: 1.350000 Total energy: -335.309799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.309799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400917 (E_RNA) where: Base-Base interactions energy: -226.578 where: short stacking energy: -108.926 Base-Backbone interact. energy: -1.033 local terms energy: -107.789582 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -24.330 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -641.933068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.933068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.935510 (E_RNA) where: Base-Base interactions energy: -443.920 where: short stacking energy: -194.438 Base-Backbone interact. energy: -1.118 local terms energy: -196.897901 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -55.603 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: 413 Temperature: 0.950000 Total energy: -614.517716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.517716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.841055 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -193.262 Base-Backbone interact. energy: -1.267 local terms energy: -169.777051 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -52.978 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -612.526035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.526035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.549125 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -191.559 Base-Backbone interact. energy: -0.512 local terms energy: -179.495366 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -597.113471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184132 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -179.392 Base-Backbone interact. energy: -0.050 local terms energy: -167.421744 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -594.365649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484128 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -187.589 Base-Backbone interact. energy: 0.045 local terms energy: -185.826085 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -53.085 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -572.518129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.518129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.714850 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -180.360 Base-Backbone interact. energy: -0.478 local terms energy: -163.301410 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -587.977470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.977470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.075373 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -180.274 Base-Backbone interact. energy: -0.624 local terms energy: -188.471525 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -54.770 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -470.664728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.664728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.911029 (E_RNA) where: Base-Base interactions energy: -326.898 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.526 local terms energy: -143.486723 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -38.526 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -315.503208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.503208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.723238 (E_RNA) where: Base-Base interactions energy: -200.738 where: short stacking energy: -115.375 Base-Backbone interact. energy: 0.740 local terms energy: -115.725406 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -19.488 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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -333.897589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.614059 (E_RNA) where: Base-Base interactions energy: -198.887 where: short stacking energy: -98.808 Base-Backbone interact. energy: -0.689 local terms energy: -135.038254 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -627.043367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.043367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.094458 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -196.740 Base-Backbone interact. energy: -0.001 local terms energy: -188.270050 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -55.137 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -611.892170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.967495 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -188.764 Base-Backbone interact. energy: -0.077 local terms energy: -185.207513 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -54.825 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -624.927774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.927774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.966295 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -195.051 Base-Backbone interact. energy: -0.808 local terms energy: -183.143144 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -55.092 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -615.900545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.023279 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -198.518 Base-Backbone interact. energy: -0.179 local terms energy: -172.227538 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -55.997 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -584.727317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.727317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740844 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -191.310 Base-Backbone interact. energy: -1.187 local terms energy: -164.102933 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.179 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -571.530320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791062 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -183.961 Base-Backbone interact. energy: -0.551 local terms energy: -163.819300 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -52.279 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: 414 Temperature: 1.200000 Total energy: -570.674356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687609 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -189.650 Base-Backbone interact. energy: -0.019 local terms energy: -163.901372 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -57.438 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -458.107741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.107741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.165081 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -136.974 Base-Backbone interact. energy: -0.079 local terms energy: -137.391140 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -28.905 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: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -319.092917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.092917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.197652 (E_RNA) where: Base-Base interactions energy: -215.618 where: short stacking energy: -104.321 Base-Backbone interact. energy: -0.370 local terms energy: -103.210055 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -13.631 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -295.647284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.647284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.687382 (E_RNA) where: Base-Base interactions energy: -179.049 where: short stacking energy: -79.080 Base-Backbone interact. energy: -0.234 local terms energy: -116.404935 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -16.467 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -631.776363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.776363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.831897 (E_RNA) where: Base-Base interactions energy: -453.589 where: short stacking energy: -195.191 Base-Backbone interact. energy: -0.160 local terms energy: -178.083021 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -57.550 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -619.129822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.129822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.143194 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -191.339 Base-Backbone interact. energy: -0.176 local terms energy: -178.561803 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -610.637901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.637901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.637901 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -189.115 Base-Backbone interact. energy: -0.211 local terms energy: -181.383104 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: -0.000 (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: 415 Temperature: 1.050000 Total energy: -610.636902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.636902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.685665 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -191.387 Base-Backbone interact. energy: -1.692 local terms energy: -174.522639 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -53.134 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -580.519895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598709 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -175.659 Base-Backbone interact. energy: -0.002 local terms energy: -171.919171 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -557.104619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173315 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -163.010 Base-Backbone interact. energy: 2.396 local terms energy: -172.600562 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -547.071376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.071376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456074 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.289 local terms energy: -157.068374 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -467.561476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.561476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600471 (E_RNA) where: Base-Base interactions energy: -328.989 where: short stacking energy: -151.211 Base-Backbone interact. energy: -1.069 local terms energy: -137.542754 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -40.187 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -357.060510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.060510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.905972 (E_RNA) where: Base-Base interactions energy: -215.509 where: short stacking energy: -100.765 Base-Backbone interact. energy: 0.107 local terms energy: -142.503800 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -310.948653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.948653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.473822 (E_RNA) where: Base-Base interactions energy: -202.130 where: short stacking energy: -97.206 Base-Backbone interact. energy: -1.215 local terms energy: -108.128644 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -12.755 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: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -632.912032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.912032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.139835 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -191.147 Base-Backbone interact. energy: 0.247 local terms energy: -193.350079 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -53.734 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -615.908476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.908476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.967805 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -198.119 Base-Backbone interact. energy: -0.204 local terms energy: -173.024101 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -606.479337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.503119 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.356 local terms energy: -190.629755 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -599.129880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.198010 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.791 local terms energy: -185.064850 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -57.950 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -583.374338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.641746 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -187.544 Base-Backbone interact. energy: -0.322 local terms energy: -162.653089 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -581.885565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939250 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -185.076 Base-Backbone interact. energy: 0.115 local terms energy: -165.494148 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -578.809367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.007575 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -180.492 Base-Backbone interact. energy: -0.535 local terms energy: -167.336720 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -463.217300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.217300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.363540 (E_RNA) where: Base-Base interactions energy: -309.870 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.922 local terms energy: -152.571678 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -332.284021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.284021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.513792 (E_RNA) where: Base-Base interactions energy: -203.367 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.486 local terms energy: -128.661115 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -24.291 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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -311.815698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.262681 (E_RNA) where: Base-Base interactions energy: -194.109 where: short stacking energy: -99.438 Base-Backbone interact. energy: 1.729 local terms energy: -119.883061 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -641.152785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.152785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.243937 (E_RNA) where: Base-Base interactions energy: -449.534 where: short stacking energy: -202.972 Base-Backbone interact. energy: -0.271 local terms energy: -191.439426 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -55.691 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: 417 Temperature: 0.950000 Total energy: -619.249434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.249434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.249434 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -195.173 Base-Backbone interact. energy: -0.066 local terms energy: -182.771836 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -600.585363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.585363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585363 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -194.622 Base-Backbone interact. energy: -0.058 local terms energy: -163.955034 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (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: 417 Temperature: 1.050000 Total energy: -612.639017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.639017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.750659 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -184.959 Base-Backbone interact. energy: -0.058 local terms energy: -188.178745 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -57.165 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -601.499219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527215 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -192.990 Base-Backbone interact. energy: -0.650 local terms energy: -172.446425 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -580.971282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285429 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -179.444 Base-Backbone interact. energy: -0.829 local terms energy: -166.637752 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -52.423 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: 417 Temperature: 1.200000 Total energy: -573.642033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873928 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -185.601 Base-Backbone interact. energy: -0.340 local terms energy: -160.566533 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -477.757488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.757488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.777564 (E_RNA) where: Base-Base interactions energy: -328.263 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.478 local terms energy: -149.036115 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -346.556037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.556037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.737604 (E_RNA) where: Base-Base interactions energy: -220.804 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.014 local terms energy: -125.919987 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -21.261 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -316.789807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.789807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.905309 (E_RNA) where: Base-Base interactions energy: -207.281 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.609 local terms energy: -109.015672 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -637.519592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.519592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.565220 (E_RNA) where: Base-Base interactions energy: -446.077 where: short stacking energy: -190.425 Base-Backbone interact. energy: -0.439 local terms energy: -191.049160 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -631.692040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.692040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.711495 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -198.155 Base-Backbone interact. energy: -0.273 local terms energy: -188.950671 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -56.474 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: 418 Temperature: 1.000000 Total energy: -607.528574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.571702 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -190.473 Base-Backbone interact. energy: -0.608 local terms energy: -173.112628 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -605.932505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962898 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.019 local terms energy: -187.622537 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -53.657 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: 418 Temperature: 1.100000 Total energy: -607.328486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.340678 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -182.804 Base-Backbone interact. energy: -0.723 local terms energy: -177.548897 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -53.770 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -581.211962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.211962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242259 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.020 local terms energy: -171.825344 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -56.593 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: 418 Temperature: 1.200000 Total energy: -560.830182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.830182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978408 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -188.395 Base-Backbone interact. energy: -0.123 local terms energy: -158.128802 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -53.212 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -445.630582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.630582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.791327 (E_RNA) where: Base-Base interactions energy: -310.253 where: short stacking energy: -141.521 Base-Backbone interact. energy: 1.565 local terms energy: -137.103859 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -37.042 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -359.863374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.863374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962863 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -112.153 Base-Backbone interact. energy: -0.405 local terms energy: -125.451256 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -336.089293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.089293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.143218 (E_RNA) where: Base-Base interactions energy: -210.796 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.519 local terms energy: -124.828352 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -18.437 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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -634.117805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.117805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.149660 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -203.081 Base-Backbone interact. energy: -0.181 local terms energy: -193.945368 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -54.535 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: 419 Temperature: 0.950000 Total energy: -624.409848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.409848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.479768 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -196.119 Base-Backbone interact. energy: -0.397 local terms energy: -185.520418 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -624.535844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.535844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.579149 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -184.885 Base-Backbone interact. energy: -0.422 local terms energy: -191.388151 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -614.812224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.812224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914848 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -191.278 Base-Backbone interact. energy: -1.421 local terms energy: -172.526638 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -56.610 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: 419 Temperature: 1.100000 Total energy: -591.689704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831355 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -187.966 Base-Backbone interact. energy: -1.303 local terms energy: -167.594980 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -51.001 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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -581.003235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136632 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -180.975 Base-Backbone interact. energy: -0.490 local terms energy: -169.565862 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -52.631 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -572.187045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.187045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.352012 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.317 local terms energy: -170.479208 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -51.361 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -467.747477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.747477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.338198 (E_RNA) where: Base-Base interactions energy: -312.744 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.157 local terms energy: -155.437512 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -367.596056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.596056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.843870 (E_RNA) where: Base-Base interactions energy: -237.619 where: short stacking energy: -122.622 Base-Backbone interact. energy: 0.479 local terms energy: -130.703726 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -325.764365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.764365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.217759 (E_RNA) where: Base-Base interactions energy: -210.556 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.845 local terms energy: -114.817236 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.933 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: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -638.540558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.540558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.553023 (E_RNA) where: Base-Base interactions energy: -451.890 where: short stacking energy: -195.020 Base-Backbone interact. energy: -0.090 local terms energy: -186.572851 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -53.941 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -629.114736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.114736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.401686 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -199.773 Base-Backbone interact. energy: -0.273 local terms energy: -181.419869 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -54.463 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -619.171307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.171307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.230746 (E_RNA) where: Base-Base interactions energy: -448.035 where: short stacking energy: -197.658 Base-Backbone interact. energy: -0.078 local terms energy: -171.117817 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -601.969303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999162 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -192.991 Base-Backbone interact. energy: -0.013 local terms energy: -179.072353 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -53.341 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: 420 Temperature: 1.100000 Total energy: -579.950564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077404 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -183.638 Base-Backbone interact. energy: -0.328 local terms energy: -167.669687 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -51.368 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -576.342721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774906 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -185.806 Base-Backbone interact. energy: -0.015 local terms energy: -157.248754 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.997 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: 420 Temperature: 1.200000 Total energy: -576.815376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.815376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975356 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -177.857 Base-Backbone interact. energy: -0.487 local terms energy: -173.700268 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -52.668 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -460.867134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.867134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.892805 (E_RNA) where: Base-Base interactions energy: -332.292 where: short stacking energy: -141.129 Base-Backbone interact. energy: 1.225 local terms energy: -129.825561 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -322.230354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.230354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.515848 (E_RNA) where: Base-Base interactions energy: -209.780 where: short stacking energy: -95.977 Base-Backbone interact. energy: 0.341 local terms energy: -113.076348 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -18.822 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -303.878717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.878717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.072642 (E_RNA) where: Base-Base interactions energy: -192.560 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.291 local terms energy: -111.221812 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -8.255 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: 421 Temperature: 0.900000 Total energy: -637.603917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.603917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.629448 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -197.053 Base-Backbone interact. energy: -1.074 local terms energy: -191.412181 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -56.222 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: 421 Temperature: 0.950000 Total energy: -620.263192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.263192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.698136 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -194.740 Base-Backbone interact. energy: -0.086 local terms energy: -192.310085 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -53.318 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: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -618.596361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.596361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.608734 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -191.871 Base-Backbone interact. energy: -0.387 local terms energy: -177.538018 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -51.644 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -604.530010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.530010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732407 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -185.014 Base-Backbone interact. energy: -0.090 local terms energy: -180.422844 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.299 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -595.312284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344266 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -177.168 Base-Backbone interact. energy: -0.637 local terms energy: -173.406559 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -54.205 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -589.263858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.263858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412280 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -184.607 Base-Backbone interact. energy: 3.330 local terms energy: -168.101839 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -544.176363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.176363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.336284 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -168.267 Base-Backbone interact. energy: -1.094 local terms energy: -161.128710 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -45.178 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -458.628228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.628228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.720639 (E_RNA) where: Base-Base interactions energy: -316.848 where: short stacking energy: -142.945 Base-Backbone interact. energy: -1.177 local terms energy: -140.695934 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -33.674 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -360.532331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.532331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705554 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.490 local terms energy: -132.434134 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -307.226062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.226062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.391101 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -109.133 Base-Backbone interact. energy: 0.743 local terms energy: -110.300870 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -21.202 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -634.191704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.191704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.250590 (E_RNA) where: Base-Base interactions energy: -450.997 where: short stacking energy: -202.870 Base-Backbone interact. energy: 0.039 local terms energy: -183.293263 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -55.304 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: 422 Temperature: 0.950000 Total energy: -628.132331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.132331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.325256 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -200.525 Base-Backbone interact. energy: -1.042 local terms energy: -195.472424 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -613.225098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.225098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.287122 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -193.526 Base-Backbone interact. energy: -0.218 local terms energy: -176.143596 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -52.410 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: 422 Temperature: 1.050000 Total energy: -584.771803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881744 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.775 local terms energy: -174.917028 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -52.366 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -594.678767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738638 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.012 local terms energy: -179.444243 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -53.471 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -584.974492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193700 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.276 local terms energy: -161.200824 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.517 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -547.924401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.924401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011532 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -169.521 Base-Backbone interact. energy: 1.596 local terms energy: -155.360916 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -45.985 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: 422 Temperature: 1.250000 Total energy: -469.762463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.762463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.829042 (E_RNA) where: Base-Base interactions energy: -325.100 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.171 local terms energy: -144.557820 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -348.210134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.210134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.712781 (E_RNA) where: Base-Base interactions energy: -212.458 where: short stacking energy: -114.859 Base-Backbone interact. energy: 1.672 local terms energy: -137.927219 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -313.566311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.566311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.021919 (E_RNA) where: Base-Base interactions energy: -187.036 where: short stacking energy: -103.960 Base-Backbone interact. energy: -1.802 local terms energy: -125.184785 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -638.598700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.598700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.644848 (E_RNA) where: Base-Base interactions energy: -450.443 where: short stacking energy: -202.014 Base-Backbone interact. energy: -0.588 local terms energy: -187.613938 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -54.069 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: 423 Temperature: 0.950000 Total energy: -628.177933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.177933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.225268 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -198.102 Base-Backbone interact. energy: 1.093 local terms energy: -187.786762 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -618.984411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.984411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.172293 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -197.459 Base-Backbone interact. energy: -0.173 local terms energy: -177.205539 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -54.445 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -603.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.090252 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -178.003 Base-Backbone interact. energy: 1.302 local terms energy: -184.645328 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -53.291 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -592.304657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323755 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -185.394 Base-Backbone interact. energy: -0.806 local terms energy: -179.434699 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -587.300774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.300774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.613487 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -186.201 Base-Backbone interact. energy: -0.353 local terms energy: -168.498530 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.322 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: 423 Temperature: 1.200000 Total energy: -569.996263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.996263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411817 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -181.217 Base-Backbone interact. energy: -0.020 local terms energy: -173.315663 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -55.909 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -430.600326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.600326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.743993 (E_RNA) where: Base-Base interactions energy: -295.167 where: short stacking energy: -124.538 Base-Backbone interact. energy: 1.766 local terms energy: -137.343231 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -31.474 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -370.201704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.201704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.377465 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -116.034 Base-Backbone interact. energy: -2.140 local terms energy: -120.089353 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -24.317 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: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -333.106796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.106796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.192988 (E_RNA) where: Base-Base interactions energy: -202.351 where: short stacking energy: -103.793 Base-Backbone interact. energy: 0.404 local terms energy: -131.246526 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -634.426061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.426061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.487315 (E_RNA) where: Base-Base interactions energy: -445.267 where: short stacking energy: -191.395 Base-Backbone interact. energy: -0.807 local terms energy: -188.413257 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -52.474 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: 424 Temperature: 0.950000 Total energy: -624.901256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.901256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.934158 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -194.327 Base-Backbone interact. energy: -0.809 local terms energy: -191.895613 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -615.030127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.030127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.088946 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -186.110 Base-Backbone interact. energy: -1.404 local terms energy: -191.770577 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -597.900909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.900909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987913 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -186.614 Base-Backbone interact. energy: -0.589 local terms energy: -181.101402 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -55.275 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -588.508768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.508768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773841 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -178.570 Base-Backbone interact. energy: -0.445 local terms energy: -178.037956 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -52.972 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -588.646586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650794 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -177.588 Base-Backbone interact. energy: -0.026 local terms energy: -173.462992 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -49.626 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -569.669282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022676 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -174.307 Base-Backbone interact. energy: -1.038 local terms energy: -169.627313 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -54.006 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -448.423696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.423696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.423696 (E_RNA) where: Base-Base interactions energy: -303.572 where: short stacking energy: -135.667 Base-Backbone interact. energy: -1.714 local terms energy: -143.137029 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: -0.000 (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: 424 Temperature: 1.300000 Total energy: -345.401600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.401600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.985832 (E_RNA) where: Base-Base interactions energy: -200.736 where: short stacking energy: -114.352 Base-Backbone interact. energy: 0.232 local terms energy: -145.482140 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -29.076 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -316.996468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.996468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.445533 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -96.226 Base-Backbone interact. energy: 0.992 local terms energy: -127.110643 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -17.820 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -641.942362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.942362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.971341 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -195.943 Base-Backbone interact. energy: -0.604 local terms energy: -193.635894 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -57.356 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -621.274576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.274576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.365568 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -193.120 Base-Backbone interact. energy: 2.874 local terms energy: -185.286886 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -51.599 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: 425 Temperature: 1.000000 Total energy: -621.444034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.444034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.555182 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -193.022 Base-Backbone interact. energy: -0.028 local terms energy: -183.282294 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -597.945581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052597 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -177.899 Base-Backbone interact. energy: -0.618 local terms energy: -170.550885 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.157 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: 425 Temperature: 1.100000 Total energy: -593.005393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166866 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.029 local terms energy: -184.268586 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.205 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -590.537792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.537792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763643 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -187.052 Base-Backbone interact. energy: -0.607 local terms energy: -172.513364 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -572.839584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.888422 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -182.128 Base-Backbone interact. energy: -1.459 local terms energy: -169.557543 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -53.650 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: 425 Temperature: 1.250000 Total energy: -399.653747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.653747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802881 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -112.137 Base-Backbone interact. energy: -0.549 local terms energy: -134.263012 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -305.288215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.288215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.022824 (E_RNA) where: Base-Base interactions energy: -188.921 where: short stacking energy: -104.449 Base-Backbone interact. energy: -0.136 local terms energy: -116.965676 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -20.054 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: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -314.725935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.725935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.160543 (E_RNA) where: Base-Base interactions energy: -183.107 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.530 local terms energy: -131.524184 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -16.307 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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -623.267328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.267328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.278452 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -191.458 Base-Backbone interact. energy: -0.296 local terms energy: -186.493288 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -52.855 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: 426 Temperature: 0.950000 Total energy: -625.311880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.311880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.360616 (E_RNA) where: Base-Base interactions energy: -453.179 where: short stacking energy: -189.624 Base-Backbone interact. energy: -0.205 local terms energy: -171.975849 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -597.168654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.168654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196447 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -184.930 Base-Backbone interact. energy: -1.138 local terms energy: -179.275205 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -53.686 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -600.883449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883449 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -189.897 Base-Backbone interact. energy: -0.868 local terms energy: -181.954479 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: -0.000 (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: 426 Temperature: 1.100000 Total energy: -598.990984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994130 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -192.534 Base-Backbone interact. energy: -0.006 local terms energy: -173.178003 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -585.700028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028289 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -189.234 Base-Backbone interact. energy: -0.999 local terms energy: -172.214665 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -572.492061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.492061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647772 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -179.792 Base-Backbone interact. energy: -1.385 local terms energy: -181.450740 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -395.991266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.991266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.020407 (E_RNA) where: Base-Base interactions energy: -281.751 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.311 local terms energy: -113.958415 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -23.196 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: 426 Temperature: 1.300000 Total energy: -315.593837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.593837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.032089 (E_RNA) where: Base-Base interactions energy: -195.520 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.467 local terms energy: -120.045942 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -9.616 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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -308.736312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.736312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.260410 (E_RNA) where: Base-Base interactions energy: -181.601 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.136 local terms energy: -127.523449 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -22.448 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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -630.462039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.462039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.509120 (E_RNA) where: Base-Base interactions energy: -444.674 where: short stacking energy: -195.290 Base-Backbone interact. energy: -0.015 local terms energy: -185.820386 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -55.853 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -626.858000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.858000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.924291 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -196.537 Base-Backbone interact. energy: -0.623 local terms energy: -190.454470 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -58.456 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.865680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.928350 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -189.313 Base-Backbone interact. energy: 0.056 local terms energy: -167.654690 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -52.819 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -614.167967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.167967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.206822 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -190.804 Base-Backbone interact. energy: -0.247 local terms energy: -180.876507 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -589.398766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.398766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582439 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -178.253 Base-Backbone interact. energy: -0.105 local terms energy: -167.126776 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -578.340992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418329 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -182.697 Base-Backbone interact. energy: -1.281 local terms energy: -169.619539 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -52.017 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -564.179408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360229 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -168.926 Base-Backbone interact. energy: -1.138 local terms energy: -171.329942 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -49.453 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -322.470512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.470512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.580736 (E_RNA) where: Base-Base interactions energy: -211.758 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.515 local terms energy: -110.308455 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -27.233 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: 427 Temperature: 1.300000 Total energy: -327.604547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.604547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.631068 (E_RNA) where: Base-Base interactions energy: -216.669 where: short stacking energy: -112.010 Base-Backbone interact. energy: 0.088 local terms energy: -111.050325 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -32.337 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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -342.055886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.055886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.173096 (E_RNA) where: Base-Base interactions energy: -218.917 where: short stacking energy: -98.994 Base-Backbone interact. energy: -1.483 local terms energy: -121.773860 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -15.560 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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -621.580568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.683208 (E_RNA) where: Base-Base interactions energy: -442.621 where: short stacking energy: -192.058 Base-Backbone interact. energy: -0.407 local terms energy: -178.654296 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -634.417254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.417254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.453826 (E_RNA) where: Base-Base interactions energy: -454.341 where: short stacking energy: -201.612 Base-Backbone interact. energy: -0.263 local terms energy: -179.850760 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -56.252 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: 428 Temperature: 1.000000 Total energy: -603.826011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.907144 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -192.783 Base-Backbone interact. energy: -0.764 local terms energy: -165.232367 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -50.582 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -605.304692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376642 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -187.852 Base-Backbone interact. energy: -0.336 local terms energy: -180.325735 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -603.764765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.764765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836587 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -185.740 Base-Backbone interact. energy: -0.997 local terms energy: -183.407582 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -567.230914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.230914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.441846 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -183.392 Base-Backbone interact. energy: -0.641 local terms energy: -159.343807 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -565.638274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649771 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -181.331 Base-Backbone interact. energy: -0.825 local terms energy: -150.851455 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -49.872 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: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -348.833149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.833149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.833149 (E_RNA) where: Base-Base interactions energy: -207.510 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.596 local terms energy: -140.727254 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: -0.000 (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: 428 Temperature: 1.300000 Total energy: -365.853227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.853227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.047725 (E_RNA) where: Base-Base interactions energy: -242.253 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.158 local terms energy: -123.636589 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -340.188846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.188846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.294866 (E_RNA) where: Base-Base interactions energy: -218.199 where: short stacking energy: -114.242 Base-Backbone interact. energy: -0.267 local terms energy: -121.828880 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -21.657 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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -625.552661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.708602 (E_RNA) where: Base-Base interactions energy: -447.779 where: short stacking energy: -197.067 Base-Backbone interact. energy: -0.061 local terms energy: -177.868600 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -630.864581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.864581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.110712 (E_RNA) where: Base-Base interactions energy: -448.678 where: short stacking energy: -199.954 Base-Backbone interact. energy: -0.359 local terms energy: -182.073581 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -618.021651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.021651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.126307 (E_RNA) where: Base-Base interactions energy: -442.786 where: short stacking energy: -191.150 Base-Backbone interact. energy: -0.191 local terms energy: -175.149575 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -607.943975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.023769 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -186.983 Base-Backbone interact. energy: -0.003 local terms energy: -176.397885 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -55.739 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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -591.802249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.821357 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.049 local terms energy: -173.317410 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -55.714 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -591.662520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779792 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -162.197 Base-Backbone interact. energy: -1.178 local terms energy: -179.330817 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.905 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: 429 Temperature: 1.200000 Total energy: -566.114081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.191579 (E_RNA) where: Base-Base interactions energy: -395.835 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.284 local terms energy: -170.072779 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -338.382616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.477150 (E_RNA) where: Base-Base interactions energy: -211.273 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.524 local terms energy: -126.679643 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -22.900 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -332.218226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.218226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.585232 (E_RNA) where: Base-Base interactions energy: -200.376 where: short stacking energy: -100.199 Base-Backbone interact. energy: 1.274 local terms energy: -133.483275 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -25.175 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: 429 Temperature: 1.350000 Total energy: -331.192996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.192996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.303449 (E_RNA) where: Base-Base interactions energy: -216.218 where: short stacking energy: -104.926 Base-Backbone interact. energy: -1.288 local terms energy: -113.797580 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -15.200 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: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -635.256171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.256171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.436158 (E_RNA) where: Base-Base interactions energy: -457.151 where: short stacking energy: -190.038 Base-Backbone interact. energy: -0.163 local terms energy: -178.122255 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -617.882688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.882688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.077004 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -198.111 Base-Backbone interact. energy: -0.723 local terms energy: -174.393366 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -57.641 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: 430 Temperature: 1.000000 Total energy: -617.356082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.356082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.387046 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -190.923 Base-Backbone interact. energy: 0.433 local terms energy: -183.197837 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -55.516 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: 430 Temperature: 1.050000 Total energy: -605.464592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813748 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.640 local terms energy: -173.300810 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.597 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -581.771125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875813 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -180.081 Base-Backbone interact. energy: -0.062 local terms energy: -177.772032 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -601.647176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941607 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -187.140 Base-Backbone interact. energy: -1.359 local terms energy: -170.397254 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -52.563 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -570.957097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.957097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363848 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -174.565 Base-Backbone interact. energy: 0.791 local terms energy: -169.580734 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -50.476 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -381.426443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.426443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.494378 (E_RNA) where: Base-Base interactions energy: -244.319 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.063 local terms energy: -137.111746 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -348.998273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.998273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.026968 (E_RNA) where: Base-Base interactions energy: -215.738 where: short stacking energy: -105.192 Base-Backbone interact. energy: -0.872 local terms energy: -132.416724 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -22.654 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: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -304.806245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.806245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.427761 (E_RNA) where: Base-Base interactions energy: -197.912 where: short stacking energy: -83.330 Base-Backbone interact. energy: 1.452 local terms energy: -108.968438 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -629.434490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.434490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.490941 (E_RNA) where: Base-Base interactions energy: -449.945 where: short stacking energy: -198.874 Base-Backbone interact. energy: -0.012 local terms energy: -179.534613 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -616.813521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.813521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.862221 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -185.603 Base-Backbone interact. energy: -0.497 local terms energy: -182.062094 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -612.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.401077 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -185.574 Base-Backbone interact. energy: -0.184 local terms energy: -177.775606 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -612.227836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.227836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271260 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -194.388 Base-Backbone interact. energy: -0.046 local terms energy: -177.338088 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -54.178 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -597.014443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107604 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -184.570 Base-Backbone interact. energy: -0.226 local terms energy: -176.707162 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -55.180 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: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -571.998568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.498386 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -179.937 Base-Backbone interact. energy: -0.199 local terms energy: -163.403232 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.325 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: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -552.870469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100492 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -177.059 Base-Backbone interact. energy: 0.409 local terms energy: -156.194349 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.604 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: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -378.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.993817 (E_RNA) where: Base-Base interactions energy: -238.294 where: short stacking energy: -125.720 Base-Backbone interact. energy: -1.893 local terms energy: -138.807301 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -31.999 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -339.264179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.264179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.492443 (E_RNA) where: Base-Base interactions energy: -207.039 where: short stacking energy: -109.140 Base-Backbone interact. energy: -2.219 local terms energy: -130.234220 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -311.556730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.556730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.556730 (E_RNA) where: Base-Base interactions energy: -202.610 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.291 local terms energy: -108.654863 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -15.899 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -642.898508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.898508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.009744 (E_RNA) where: Base-Base interactions energy: -452.222 where: short stacking energy: -199.658 Base-Backbone interact. energy: -0.440 local terms energy: -190.347752 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -606.322901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.322901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.335082 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -189.683 Base-Backbone interact. energy: -0.450 local terms energy: -169.415212 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -52.912 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -604.856333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.948482 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -187.329 Base-Backbone interact. energy: -0.140 local terms energy: -166.253567 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -603.660745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.662546 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -185.081 Base-Backbone interact. energy: -1.087 local terms energy: -178.948199 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -51.217 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -604.074502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167764 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -186.113 Base-Backbone interact. energy: -0.335 local terms energy: -185.463073 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -57.282 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -573.286776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.286776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345337 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -181.860 Base-Backbone interact. energy: -0.155 local terms energy: -162.389355 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.376 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -565.434510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613250 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -184.204 Base-Backbone interact. energy: -0.095 local terms energy: -161.581192 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -380.537030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.537030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.642899 (E_RNA) where: Base-Base interactions energy: -256.779 where: short stacking energy: -136.212 Base-Backbone interact. energy: 0.363 local terms energy: -124.226901 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -328.773172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.773172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.990265 (E_RNA) where: Base-Base interactions energy: -194.630 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.394 local terms energy: -133.966967 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -22.192 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -322.848138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.848138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.096272 (E_RNA) where: Base-Base interactions energy: -229.433 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.261 local terms energy: -93.401961 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -13.284 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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -632.783680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.783680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.852848 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -192.212 Base-Backbone interact. energy: -0.140 local terms energy: -187.233894 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -52.005 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: 433 Temperature: 0.950000 Total energy: -618.052068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.052068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.114519 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -194.165 Base-Backbone interact. energy: -0.300 local terms energy: -192.244170 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -57.493 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: 433 Temperature: 1.000000 Total energy: -618.068542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.068542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.280077 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -197.074 Base-Backbone interact. energy: -0.632 local terms energy: -186.729722 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -56.423 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -595.245880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.339105 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -179.240 Base-Backbone interact. energy: 0.769 local terms energy: -170.883999 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -52.843 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: 433 Temperature: 1.100000 Total energy: -590.391869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434922 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -180.941 Base-Backbone interact. energy: -0.457 local terms energy: -176.227200 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -54.687 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -582.410704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.476275 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -182.966 Base-Backbone interact. energy: -0.587 local terms energy: -164.286243 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -52.651 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: 433 Temperature: 1.200000 Total energy: -575.929815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149175 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -181.674 Base-Backbone interact. energy: -0.433 local terms energy: -166.712908 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -341.905781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.905781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.070183 (E_RNA) where: Base-Base interactions energy: -194.171 where: short stacking energy: -101.711 Base-Backbone interact. energy: 0.535 local terms energy: -148.434317 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -352.533599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.533599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.778754 (E_RNA) where: Base-Base interactions energy: -229.522 where: short stacking energy: -117.099 Base-Backbone interact. energy: 3.002 local terms energy: -126.258516 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -15.940 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: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -308.654743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.654743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.728491 (E_RNA) where: Base-Base interactions energy: -202.399 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.622 local terms energy: -105.707089 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -19.585 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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -630.255215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.255215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.270729 (E_RNA) where: Base-Base interactions energy: -445.886 where: short stacking energy: -196.465 Base-Backbone interact. energy: -0.849 local terms energy: -183.535555 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -615.469161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.474308 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.366 local terms energy: -184.697379 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -53.131 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: 434 Temperature: 1.000000 Total energy: -619.086474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.086474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.177737 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -199.215 Base-Backbone interact. energy: -1.007 local terms energy: -188.199682 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -600.420750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.794883 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -190.289 Base-Backbone interact. energy: -0.359 local terms energy: -174.851002 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -598.975182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082925 (E_RNA) where: Base-Base interactions energy: -428.273 where: short stacking energy: -199.007 Base-Backbone interact. energy: 0.477 local terms energy: -171.287445 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.869 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -579.855622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.855622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.227281 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -176.021 Base-Backbone interact. energy: -0.429 local terms energy: -179.257057 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -53.354 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -568.928602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.928602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938600 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.229 local terms energy: -158.430066 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.490 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -331.376639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.376639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.760375 (E_RNA) where: Base-Base interactions energy: -186.350 where: short stacking energy: -103.069 Base-Backbone interact. energy: -1.075 local terms energy: -144.335020 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -20.070 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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -308.102751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.102751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.425083 (E_RNA) where: Base-Base interactions energy: -197.195 where: short stacking energy: -88.992 Base-Backbone interact. energy: 1.620 local terms energy: -112.849451 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -17.193 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -329.672065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.672065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.747476 (E_RNA) where: Base-Base interactions energy: -213.029 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.730 local terms energy: -115.988526 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -18.043 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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -622.727711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.727711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.788440 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -193.333 Base-Backbone interact. energy: -0.642 local terms energy: -183.667804 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -52.276 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: 435 Temperature: 0.950000 Total energy: -624.930800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.930800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.052637 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -195.157 Base-Backbone interact. energy: 0.077 local terms energy: -180.878985 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -53.185 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: 435 Temperature: 1.000000 Total energy: -612.430422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.629743 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.817 local terms energy: -181.444851 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -608.511643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.579138 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -186.957 Base-Backbone interact. energy: -0.372 local terms energy: -173.857613 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -585.047186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.047186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076164 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -181.750 Base-Backbone interact. energy: -0.014 local terms energy: -168.735714 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -589.115519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.115519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320942 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -179.020 Base-Backbone interact. energy: -0.076 local terms energy: -177.816826 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -566.421150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485622 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -179.864 Base-Backbone interact. energy: 0.805 local terms energy: -158.754293 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -47.662 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -343.851196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.851196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.161806 (E_RNA) where: Base-Base interactions energy: -215.694 where: short stacking energy: -125.798 Base-Backbone interact. energy: -0.969 local terms energy: -127.498353 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -28.132 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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -346.082095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.082095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.132751 (E_RNA) where: Base-Base interactions energy: -218.289 where: short stacking energy: -116.016 Base-Backbone interact. energy: -1.344 local terms energy: -126.500080 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -22.350 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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -313.744962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.744962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.971916 (E_RNA) where: Base-Base interactions energy: -196.473 where: short stacking energy: -99.007 Base-Backbone interact. energy: 0.732 local terms energy: -118.231298 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -16.227 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -627.403873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.403873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.412339 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -198.288 Base-Backbone interact. energy: -0.195 local terms energy: -188.509683 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -623.564725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.564725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.681944 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -196.240 Base-Backbone interact. energy: -1.287 local terms energy: -180.220589 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -53.043 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -611.036439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.036439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.301329 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -190.138 Base-Backbone interact. energy: -0.045 local terms energy: -186.476815 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -598.813589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910670 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -179.057 Base-Backbone interact. energy: -0.089 local terms energy: -185.645811 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -583.557360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712025 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -180.816 Base-Backbone interact. energy: -1.662 local terms energy: -170.268081 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -54.086 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -578.218824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624842 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -171.376 Base-Backbone interact. energy: -1.075 local terms energy: -187.772386 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.564 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -559.570169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700657 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -174.081 Base-Backbone interact. energy: 1.990 local terms energy: -155.755928 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -332.186783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.186783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.444183 (E_RNA) where: Base-Base interactions energy: -208.246 where: short stacking energy: -111.634 Base-Backbone interact. energy: 1.975 local terms energy: -126.172828 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -327.939681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.939681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.040910 (E_RNA) where: Base-Base interactions energy: -206.674 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.128 local terms energy: -121.238808 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -316.225578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.225578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.468410 (E_RNA) where: Base-Base interactions energy: -196.573 where: short stacking energy: -84.391 Base-Backbone interact. energy: -0.274 local terms energy: -119.621022 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -12.141 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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -633.049380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.049380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.055984 (E_RNA) where: Base-Base interactions energy: -444.927 where: short stacking energy: -194.407 Base-Backbone interact. energy: -1.726 local terms energy: -186.402885 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -621.345545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.345545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.603799 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -193.431 Base-Backbone interact. energy: -0.230 local terms energy: -180.334048 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -614.637516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.637516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.695797 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -182.524 Base-Backbone interact. energy: -0.144 local terms energy: -188.316010 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -52.082 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -594.872570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330874 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -184.072 Base-Backbone interact. energy: 0.187 local terms energy: -175.752681 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -55.774 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -579.626954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873659 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -177.785 Base-Backbone interact. energy: -1.227 local terms energy: -167.282513 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -577.109511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172931 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -184.540 Base-Backbone interact. energy: -0.126 local terms energy: -173.462478 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.703 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: 437 Temperature: 1.200000 Total energy: -565.201155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493834 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.495 local terms energy: -175.235893 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -317.692322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.692322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.820679 (E_RNA) where: Base-Base interactions energy: -193.570 where: short stacking energy: -99.771 Base-Backbone interact. energy: 0.445 local terms energy: -124.695138 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -310.007886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.007886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.090356 (E_RNA) where: Base-Base interactions energy: -185.243 where: short stacking energy: -88.063 Base-Backbone interact. energy: -1.250 local terms energy: -123.598068 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -315.960576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.158114 (E_RNA) where: Base-Base interactions energy: -201.985 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.251 local terms energy: -113.922399 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -15.149 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: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -616.312487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.312487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.403132 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -196.484 Base-Backbone interact. energy: -0.419 local terms energy: -178.909671 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -51.154 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -623.682034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.682034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.711398 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.127 local terms energy: -182.116583 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -607.125784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.253176 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -190.755 Base-Backbone interact. energy: -0.782 local terms energy: -185.807056 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -602.419902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.419902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676254 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -186.132 Base-Backbone interact. energy: -0.554 local terms energy: -171.266680 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -48.603 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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -599.651204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.779103 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -186.373 Base-Backbone interact. energy: -0.008 local terms energy: -169.014682 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.960 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -595.050954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.050954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187348 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -185.049 Base-Backbone interact. energy: -0.225 local terms energy: -172.624583 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -54.005 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -582.066957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.066957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128547 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -180.629 Base-Backbone interact. energy: 0.221 local terms energy: -159.860496 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -349.198284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.198284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.761230 (E_RNA) where: Base-Base interactions energy: -211.380 where: short stacking energy: -129.239 Base-Backbone interact. energy: 0.202 local terms energy: -138.582574 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -36.119 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -453.571492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.571492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.157108 (E_RNA) where: Base-Base interactions energy: -309.506 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.183 local terms energy: -144.468856 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -307.990213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.990213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.221374 (E_RNA) where: Base-Base interactions energy: -187.759 where: short stacking energy: -100.230 Base-Backbone interact. energy: -0.198 local terms energy: -120.264598 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -24.565 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: 439 Temperature: 0.900000 Total energy: -622.875717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.875717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.963888 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -190.992 Base-Backbone interact. energy: -1.917 local terms energy: -194.079282 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -625.605094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.605094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.706593 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -192.668 Base-Backbone interact. energy: -0.130 local terms energy: -196.569857 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -56.333 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -608.089093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150741 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -182.807 Base-Backbone interact. energy: -0.394 local terms energy: -173.120469 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -598.369144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442390 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -185.244 Base-Backbone interact. energy: -0.445 local terms energy: -177.453101 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -585.327534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473853 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.631 local terms energy: -164.557746 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.696 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -585.095818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199080 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -184.556 Base-Backbone interact. energy: 0.307 local terms energy: -177.896298 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -52.382 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -575.407105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.407105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807249 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -178.284 Base-Backbone interact. energy: -0.353 local terms energy: -168.935091 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -52.141 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -461.614843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.614843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.856664 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.372 local terms energy: -151.918714 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -43.478 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -319.048929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.048929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.527220 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.333 local terms energy: -115.611917 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -25.281 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -313.764649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.764649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.922311 (E_RNA) where: Base-Base interactions energy: -184.822 where: short stacking energy: -93.094 Base-Backbone interact. energy: -0.210 local terms energy: -128.890479 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -23.099 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -632.741788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.741788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.861283 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -193.838 Base-Backbone interact. energy: -1.753 local terms energy: -189.759391 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -611.758271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.758271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905646 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -192.304 Base-Backbone interact. energy: -0.205 local terms energy: -180.520268 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -598.529885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640674 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -185.508 Base-Backbone interact. energy: -0.203 local terms energy: -175.647982 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -55.517 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -602.085702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.085702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.299302 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -187.706 Base-Backbone interact. energy: -0.258 local terms energy: -180.100820 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -55.682 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -573.231452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600771 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.346 local terms energy: -171.028104 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -47.941 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -580.260556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.374860 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -183.287 Base-Backbone interact. energy: -0.339 local terms energy: -167.593392 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.538 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: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -575.809096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.809096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816826 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -181.318 Base-Backbone interact. energy: -0.009 local terms energy: -168.374453 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -51.606 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -456.937069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.047726 (E_RNA) where: Base-Base interactions energy: -310.056 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.115 local terms energy: -146.876857 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -38.395 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: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -329.497081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.497081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.135635 (E_RNA) where: Base-Base interactions energy: -199.486 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.884 local terms energy: -129.766119 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -330.915980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.915980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.012682 (E_RNA) where: Base-Base interactions energy: -212.353 where: short stacking energy: -102.686 Base-Backbone interact. energy: -0.906 local terms energy: -117.753653 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -22.167 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: 441 Temperature: 0.900000 Total energy: -623.946750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.946750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.974352 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -196.381 Base-Backbone interact. energy: -0.676 local terms energy: -198.973072 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -58.658 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: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -614.867810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.867810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463243 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -191.866 Base-Backbone interact. energy: -0.860 local terms energy: -186.637111 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -54.509 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -619.112515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.112515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.165247 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -186.064 Base-Backbone interact. energy: -0.116 local terms energy: -173.967945 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -580.939788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.939788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152505 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -172.634 Base-Backbone interact. energy: 0.494 local terms energy: -165.086573 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -46.664 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: 441 Temperature: 1.100000 Total energy: -588.897963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951307 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -184.709 Base-Backbone interact. energy: -0.003 local terms energy: -180.119595 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -57.262 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: 441 Temperature: 1.150000 Total energy: -580.931280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.931280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953164 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -187.917 Base-Backbone interact. energy: -0.537 local terms energy: -171.161055 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.838 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -563.483911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.483911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.654238 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -178.034 Base-Backbone interact. energy: -0.123 local terms energy: -154.103714 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.368 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: 441 Temperature: 1.250000 Total energy: -449.028177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.028177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.566707 (E_RNA) where: Base-Base interactions energy: -311.087 where: short stacking energy: -138.776 Base-Backbone interact. energy: -1.093 local terms energy: -137.387009 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.652 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -325.351867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.351867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.755586 (E_RNA) where: Base-Base interactions energy: -217.961 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.760 local terms energy: -107.034445 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -14.761 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: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -310.969239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.969239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605366 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -94.360 Base-Backbone interact. energy: -0.627 local terms energy: -116.902419 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -629.925600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.925600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.065545 (E_RNA) where: Base-Base interactions energy: -446.800 where: short stacking energy: -195.161 Base-Backbone interact. energy: -0.010 local terms energy: -183.255818 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -52.750 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: 442 Temperature: 0.950000 Total energy: -615.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.048577 (E_RNA) where: Base-Base interactions energy: -433.469 where: short stacking energy: -192.525 Base-Backbone interact. energy: -0.643 local terms energy: -181.936928 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -55.165 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -623.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.813403 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -199.614 Base-Backbone interact. energy: -1.482 local terms energy: -184.413021 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -55.281 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -589.880981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015586 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -183.358 Base-Backbone interact. energy: -0.077 local terms energy: -173.787947 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -586.435286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840300 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -184.477 Base-Backbone interact. energy: -0.018 local terms energy: -172.591612 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -584.504052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.796876 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -184.964 Base-Backbone interact. energy: -0.350 local terms energy: -170.601271 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.493 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -579.591394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785407 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -180.298 Base-Backbone interact. energy: -0.109 local terms energy: -161.832550 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -52.854 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -462.078545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.078545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.155048 (E_RNA) where: Base-Base interactions energy: -323.177 where: short stacking energy: -159.742 Base-Backbone interact. energy: 0.755 local terms energy: -139.733429 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -39.128 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: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -310.159379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.159379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.643790 (E_RNA) where: Base-Base interactions energy: -188.640 where: short stacking energy: -95.721 Base-Backbone interact. energy: -1.079 local terms energy: -120.925148 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -319.876929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.876929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.149015 (E_RNA) where: Base-Base interactions energy: -194.618 where: short stacking energy: -107.647 Base-Backbone interact. energy: -0.437 local terms energy: -125.093667 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -23.801 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -635.365989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.365989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.470796 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -192.081 Base-Backbone interact. energy: -0.169 local terms energy: -191.655693 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -617.554989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.554989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.974860 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -186.036 Base-Backbone interact. energy: -0.557 local terms energy: -181.877077 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -52.553 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -619.392685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.392685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.614620 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -194.861 Base-Backbone interact. energy: -0.724 local terms energy: -190.744015 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -56.063 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -610.698056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.698056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.769554 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -197.277 Base-Backbone interact. energy: 0.740 local terms energy: -182.214410 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -55.301 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -589.777730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839921 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -186.653 Base-Backbone interact. energy: -0.846 local terms energy: -179.884641 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.370 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: 443 Temperature: 1.150000 Total energy: -589.114850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114850 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -192.773 Base-Backbone interact. energy: -1.080 local terms energy: -163.318641 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -550.981922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.066227 (E_RNA) where: Base-Base interactions energy: -382.906 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.128 local terms energy: -168.032556 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -50.503 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -449.020678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.020678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.201697 (E_RNA) where: Base-Base interactions energy: -296.575 where: short stacking energy: -121.359 Base-Backbone interact. energy: -2.130 local terms energy: -150.496730 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -33.867 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: 443 Temperature: 1.300000 Total energy: -321.238934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.238934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.300013 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -98.828 Base-Backbone interact. energy: -3.216 local terms energy: -126.196712 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -307.794075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.794075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.863553 (E_RNA) where: Base-Base interactions energy: -192.886 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.566 local terms energy: -114.411325 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -13.274 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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -626.927419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.927419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.212850 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -197.049 Base-Backbone interact. energy: -0.188 local terms energy: -186.606507 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -606.933033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.933033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.002530 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -188.326 Base-Backbone interact. energy: -0.009 local terms energy: -175.786609 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -53.507 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: 444 Temperature: 1.000000 Total energy: -616.819516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.819516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956014 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -199.149 Base-Backbone interact. energy: 1.671 local terms energy: -176.596629 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -53.083 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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -614.367574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.036858 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -194.884 Base-Backbone interact. energy: 1.365 local terms energy: -192.129817 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -591.325004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609820 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -188.709 Base-Backbone interact. energy: -0.308 local terms energy: -175.191793 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.348 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -583.322841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.322841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471659 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -190.938 Base-Backbone interact. energy: 0.229 local terms energy: -165.665167 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.140 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: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -566.101168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.202134 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.437 local terms energy: -169.750194 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.696 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: 444 Temperature: 1.250000 Total energy: -453.756251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.756251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.312019 (E_RNA) where: Base-Base interactions energy: -306.704 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.487 local terms energy: -147.121572 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -34.695 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -332.862826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955395 (E_RNA) where: Base-Base interactions energy: -198.496 where: short stacking energy: -97.979 Base-Backbone interact. energy: -0.186 local terms energy: -134.272779 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -23.018 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -335.031924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.031924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.179077 (E_RNA) where: Base-Base interactions energy: -214.017 where: short stacking energy: -99.638 Base-Backbone interact. energy: 0.730 local terms energy: -121.891897 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -23.615 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: 445 Temperature: 0.900000 Total energy: -631.620416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.620416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.642191 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.584 local terms energy: -187.441249 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -56.369 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -621.723604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.723604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.731291 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -194.997 Base-Backbone interact. energy: -0.161 local terms energy: -186.527649 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -53.333 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -617.783282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.783282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.866307 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -187.718 Base-Backbone interact. energy: -0.872 local terms energy: -186.746534 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -610.699037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.699037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.247649 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -182.595 Base-Backbone interact. energy: -0.770 local terms energy: -193.038861 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -600.269276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576104 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -189.998 Base-Backbone interact. energy: -0.299 local terms energy: -180.174483 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -54.573 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.761347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864010 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -190.060 Base-Backbone interact. energy: -0.076 local terms energy: -167.759307 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -51.106 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: 445 Temperature: 1.200000 Total energy: -570.465144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.750711 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.107 local terms energy: -165.779166 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -522.946855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.946855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.255760 (E_RNA) where: Base-Base interactions energy: -360.953 where: short stacking energy: -167.173 Base-Backbone interact. energy: 1.045 local terms energy: -163.348246 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -328.840241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.959369 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -103.993 Base-Backbone interact. energy: 1.026 local terms energy: -117.888046 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.494 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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -312.629555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.629555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090452 (E_RNA) where: Base-Base interactions energy: -195.069 where: short stacking energy: -96.214 Base-Backbone interact. energy: -0.345 local terms energy: -117.676091 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -21.535 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -629.911944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.911944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.983846 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -190.453 Base-Backbone interact. energy: -0.516 local terms energy: -184.892882 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.851 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -629.158159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.158159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.252956 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -198.192 Base-Backbone interact. energy: -0.415 local terms energy: -181.938995 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -53.098 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: 446 Temperature: 1.000000 Total energy: -613.161900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.161900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.910801 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -191.487 Base-Backbone interact. energy: -1.667 local terms energy: -191.477617 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -54.329 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -606.093869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.430608 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -186.630 Base-Backbone interact. energy: -0.440 local terms energy: -177.376450 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -599.519621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604464 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -194.441 Base-Backbone interact. energy: -0.159 local terms energy: -173.210373 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -576.631470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.788179 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.466 local terms energy: -168.440694 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -558.384670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.384670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783427 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -164.914 Base-Backbone interact. energy: -1.153 local terms energy: -163.049546 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -495.590843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.590843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.694154 (E_RNA) where: Base-Base interactions energy: -335.986 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.232 local terms energy: -159.476288 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -350.562714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.562714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.028529 (E_RNA) where: Base-Base interactions energy: -224.619 where: short stacking energy: -103.334 Base-Backbone interact. energy: 0.377 local terms energy: -126.785937 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -21.347 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -318.538635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.538635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.960204 (E_RNA) where: Base-Base interactions energy: -211.193 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.874 local terms energy: -106.893628 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -14.301 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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -633.215238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.215238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.395979 (E_RNA) where: Base-Base interactions energy: -448.425 where: short stacking energy: -200.396 Base-Backbone interact. energy: -0.742 local terms energy: -184.228829 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -620.572771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.572771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.597852 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.072 local terms energy: -177.228768 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -52.668 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: 447 Temperature: 1.000000 Total energy: -621.265110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.265110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.324988 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -194.936 Base-Backbone interact. energy: -0.022 local terms energy: -187.095422 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -55.736 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -601.887102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961508 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -177.563 Base-Backbone interact. energy: -0.070 local terms energy: -184.527573 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -50.416 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -593.798395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.798395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192972 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -183.520 Base-Backbone interact. energy: 0.151 local terms energy: -177.397863 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -53.190 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -570.951667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.177724 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -173.401 Base-Backbone interact. energy: 0.017 local terms energy: -166.275835 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -548.188296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568993 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.549 local terms energy: -163.528544 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -510.081268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.081268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383726 (E_RNA) where: Base-Base interactions energy: -349.875 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.218 local terms energy: -160.290929 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.452 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -372.290891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.290891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.617083 (E_RNA) where: Base-Base interactions energy: -234.658 where: short stacking energy: -105.666 Base-Backbone interact. energy: -0.718 local terms energy: -137.241226 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -29.587 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: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -299.944462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.944462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.512690 (E_RNA) where: Base-Base interactions energy: -176.960 where: short stacking energy: -73.188 Base-Backbone interact. energy: 1.711 local terms energy: -125.264123 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -628.789863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.789863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.951179 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -196.643 Base-Backbone interact. energy: -0.403 local terms energy: -186.484298 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -53.145 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: 448 Temperature: 0.950000 Total energy: -632.292761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.292761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.460557 (E_RNA) where: Base-Base interactions energy: -447.389 where: short stacking energy: -200.283 Base-Backbone interact. energy: -0.196 local terms energy: -184.875661 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -607.589264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.589264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707973 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -195.975 Base-Backbone interact. energy: -0.318 local terms energy: -179.950201 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -54.453 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -594.992912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.174087 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -184.970 Base-Backbone interact. energy: -0.551 local terms energy: -172.711550 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.268 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.313745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358039 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -176.889 Base-Backbone interact. energy: -1.546 local terms energy: -169.080597 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -50.839 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -582.106199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227265 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -183.855 Base-Backbone interact. energy: -0.197 local terms energy: -168.353692 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.325 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: 448 Temperature: 1.200000 Total energy: -564.017759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.017759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.133192 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.298 local terms energy: -174.552279 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -480.310289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.310289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.080283 (E_RNA) where: Base-Base interactions energy: -339.178 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.886 local terms energy: -141.016647 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -359.078045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.078045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.087205 (E_RNA) where: Base-Base interactions energy: -241.867 where: short stacking energy: -96.871 Base-Backbone interact. energy: 1.596 local terms energy: -118.815661 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -18.785 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -318.912423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.912423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.337714 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.224 local terms energy: -115.334751 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -18.305 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -627.916992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.916992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.091768 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -196.635 Base-Backbone interact. energy: -0.298 local terms energy: -181.937783 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -50.287 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: 449 Temperature: 0.950000 Total energy: -618.988064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.988064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.988064 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -191.883 Base-Backbone interact. energy: -0.045 local terms energy: -182.108468 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: -0.000 (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: 449 Temperature: 1.000000 Total energy: -619.520589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.520589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.563954 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -188.515 Base-Backbone interact. energy: -0.471 local terms energy: -185.905532 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -54.306 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: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -600.450184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.450184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639257 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -184.010 Base-Backbone interact. energy: -0.335 local terms energy: -174.073976 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -50.580 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -586.201244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437849 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -181.301 Base-Backbone interact. energy: 1.364 local terms energy: -176.447841 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -53.705 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -574.774299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.774299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794152 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.618 local terms energy: -165.878772 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.681 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: 449 Temperature: 1.200000 Total energy: -570.091060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.586064 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -179.748 Base-Backbone interact. energy: -0.494 local terms energy: -165.755426 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -54.753 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: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -518.200861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.200861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.225532 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.426 local terms energy: -157.221857 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -45.304 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: 449 Temperature: 1.300000 Total energy: -344.379600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.379600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.585668 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -109.039 Base-Backbone interact. energy: 2.473 local terms energy: -138.584546 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -27.270 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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -321.040074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.040074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.182626 (E_RNA) where: Base-Base interactions energy: -206.002 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.191 local terms energy: -114.989746 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -12.768 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -635.899575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.899575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.073223 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -186.905 Base-Backbone interact. energy: -0.168 local terms energy: -191.803184 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -615.981045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.981045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.088849 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -192.867 Base-Backbone interact. energy: -0.299 local terms energy: -192.860643 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -56.555 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -605.880902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010260 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -188.546 Base-Backbone interact. energy: -1.558 local terms energy: -172.150197 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -618.475193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.475193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.586092 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -191.682 Base-Backbone interact. energy: -0.023 local terms energy: -188.993395 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -57.607 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -593.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722386 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -179.432 Base-Backbone interact. energy: -0.778 local terms energy: -177.538472 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -51.337 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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -580.952914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980617 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -184.284 Base-Backbone interact. energy: 1.533 local terms energy: -175.941932 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -556.413200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576513 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.045 local terms energy: -160.123585 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -42.647 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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -500.842279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.842279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.050596 (E_RNA) where: Base-Base interactions energy: -341.417 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.123 local terms energy: -159.510855 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -41.923 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -350.137659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.137659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.352311 (E_RNA) where: Base-Base interactions energy: -224.714 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.574 local terms energy: -125.064278 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -20.958 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -314.168714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.168714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.509180 (E_RNA) where: Base-Base interactions energy: -201.913 where: short stacking energy: -94.077 Base-Backbone interact. energy: -0.290 local terms energy: -112.307066 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -25.048 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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -637.146610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.146610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.267590 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -189.974 Base-Backbone interact. energy: -1.102 local terms energy: -197.751840 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -56.795 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -625.087005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.087005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.146603 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.007 local terms energy: -186.138255 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -599.865503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.935092 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -187.448 Base-Backbone interact. energy: -0.634 local terms energy: -170.293719 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -53.863 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -607.132207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.216919 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -189.575 Base-Backbone interact. energy: -0.056 local terms energy: -186.051482 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -55.310 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: 451 Temperature: 1.100000 Total energy: -597.138593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.138593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548873 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -189.141 Base-Backbone interact. energy: 0.374 local terms energy: -178.039871 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -583.533276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.588035 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -184.377 Base-Backbone interact. energy: -1.657 local terms energy: -159.071336 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -51.492 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -559.093991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.093991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.216411 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.067 local terms energy: -165.130950 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -519.474514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.474514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.036171 (E_RNA) where: Base-Base interactions energy: -366.708 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.609 local terms energy: -152.719578 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.201 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -380.143866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.143866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.342650 (E_RNA) where: Base-Base interactions energy: -242.880 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.291 local terms energy: -137.172072 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -31.376 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: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -315.687288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.687288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.173689 (E_RNA) where: Base-Base interactions energy: -191.267 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.473 local terms energy: -124.433922 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -27.617 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -632.804247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.804247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.817768 (E_RNA) where: Base-Base interactions energy: -451.148 where: short stacking energy: -194.900 Base-Backbone interact. energy: -0.790 local terms energy: -180.880422 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -53.348 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: 452 Temperature: 0.950000 Total energy: -620.664689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.664689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.678354 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -189.649 Base-Backbone interact. energy: -1.047 local terms energy: -185.208178 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -609.431841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.431841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.442237 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -189.003 Base-Backbone interact. energy: -0.010 local terms energy: -184.953256 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -51.518 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: 452 Temperature: 1.050000 Total energy: -598.013207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.013207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139251 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -185.221 Base-Backbone interact. energy: -0.098 local terms energy: -178.222824 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -590.066242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.066242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150983 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -188.552 Base-Backbone interact. energy: -0.299 local terms energy: -170.397684 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -565.694836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694836 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.227 local terms energy: -162.429565 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: -0.000 (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: 452 Temperature: 1.200000 Total energy: -607.971568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.117762 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -195.642 Base-Backbone interact. energy: -0.181 local terms energy: -173.775636 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -53.718 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -491.419210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.419210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.515738 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.221 local terms energy: -147.990940 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -44.240 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: 452 Temperature: 1.300000 Total energy: -376.699208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.699208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.785743 (E_RNA) where: Base-Base interactions energy: -263.498 where: short stacking energy: -114.466 Base-Backbone interact. energy: -0.080 local terms energy: -113.207276 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -19.048 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -325.187697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.187697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.579849 (E_RNA) where: Base-Base interactions energy: -200.073 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.190 local terms energy: -125.316730 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -17.507 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -629.014041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.014041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.126639 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -190.370 Base-Backbone interact. energy: -0.805 local terms energy: -187.804107 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.959 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -624.860555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.860555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.031237 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -193.253 Base-Backbone interact. energy: -0.019 local terms energy: -188.022059 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -614.086033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.086033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.551110 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -189.627 Base-Backbone interact. energy: -0.026 local terms energy: -192.041748 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -56.651 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -593.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331165 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.383 local terms energy: -167.761610 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -585.868756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897947 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.743 local terms energy: -165.062272 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -53.521 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -582.350805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.864017 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -184.376 Base-Backbone interact. energy: -1.032 local terms energy: -176.779931 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -52.766 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -565.368472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.368472 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -168.887 Base-Backbone interact. energy: 0.413 local terms energy: -161.461073 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -499.882982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.247274 (E_RNA) where: Base-Base interactions energy: -344.029 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.292 local terms energy: -155.926364 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -48.945 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -385.150452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.150452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.245056 (E_RNA) where: Base-Base interactions energy: -268.578 where: short stacking energy: -115.580 Base-Backbone interact. energy: -1.342 local terms energy: -115.324832 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -319.342699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.342699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.366069 (E_RNA) where: Base-Base interactions energy: -186.597 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.192 local terms energy: -132.577070 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -628.357666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.357666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.361852 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -192.049 Base-Backbone interact. energy: -0.072 local terms energy: -195.510511 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -58.539 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -621.997274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.997274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.423544 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -181.456 Base-Backbone interact. energy: -0.489 local terms energy: -182.643951 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -613.115200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.217665 (E_RNA) where: Base-Base interactions energy: -446.795 where: short stacking energy: -193.714 Base-Backbone interact. energy: -0.680 local terms energy: -165.742564 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -593.157607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315201 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -179.976 Base-Backbone interact. energy: -1.015 local terms energy: -173.056872 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -52.865 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -600.924956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007738 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -186.207 Base-Backbone interact. energy: -0.369 local terms energy: -176.708382 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -566.829509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.026471 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -181.112 Base-Backbone interact. energy: -0.153 local terms energy: -155.904344 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -563.958368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175459 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.232 local terms energy: -168.781881 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -49.587 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: 454 Temperature: 1.250000 Total energy: -509.951037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.951037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558916 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.531 local terms energy: -144.444456 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.871 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -374.096661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.096661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.127969 (E_RNA) where: Base-Base interactions energy: -234.370 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.600 local terms energy: -139.158017 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -21.367 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: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -298.031691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.031691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.285353 (E_RNA) where: Base-Base interactions energy: -185.888 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.443 local terms energy: -111.954629 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -17.129 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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -624.766804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.766804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.865777 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -194.230 Base-Backbone interact. energy: -0.041 local terms energy: -185.963898 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -54.768 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -620.881086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.881086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.924719 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -198.138 Base-Backbone interact. energy: -0.283 local terms energy: -177.492328 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -51.946 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -612.842027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.842027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.877876 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -198.846 Base-Backbone interact. energy: -0.998 local terms energy: -185.276850 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -604.276034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.357499 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -188.480 Base-Backbone interact. energy: -0.890 local terms energy: -169.088850 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -597.514550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.514550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.618246 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -189.612 Base-Backbone interact. energy: -0.039 local terms energy: -176.495217 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -54.515 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -577.811104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832665 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.170 local terms energy: -172.280938 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -55.299 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -563.946125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.081729 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -174.756 Base-Backbone interact. energy: -0.035 local terms energy: -158.914963 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -45.851 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: 455 Temperature: 1.250000 Total energy: -544.745796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.745796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.891751 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.025 local terms energy: -162.757054 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.718 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -369.055532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.055532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158172 (E_RNA) where: Base-Base interactions energy: -250.569 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.237 local terms energy: -118.351773 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -299.432864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.432864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.813505 (E_RNA) where: Base-Base interactions energy: -184.968 where: short stacking energy: -102.113 Base-Backbone interact. energy: -0.478 local terms energy: -116.368111 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 2.381 (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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -632.281269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.281269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.289208 (E_RNA) where: Base-Base interactions energy: -447.059 where: short stacking energy: -197.988 Base-Backbone interact. energy: 0.065 local terms energy: -185.294875 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -55.378 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -620.422093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.422093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.455382 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.681 local terms energy: -181.024666 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -626.045229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.045229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.234363 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -193.007 Base-Backbone interact. energy: -1.005 local terms energy: -192.099494 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -602.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693974 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -190.342 Base-Backbone interact. energy: -0.902 local terms energy: -175.720658 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -47.939 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -590.177498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371717 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.502 local terms energy: -172.600040 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.891 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: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -576.189218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285202 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.084 local terms energy: -170.451672 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -571.758104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263154 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.477 local terms energy: -167.653120 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.568 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -540.228690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284174 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.410 local terms energy: -157.316547 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -46.592 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: 456 Temperature: 1.300000 Total energy: -372.348838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.348838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.397285 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.181 local terms energy: -124.843645 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -25.157 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: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -323.341693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.341693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.538506 (E_RNA) where: Base-Base interactions energy: -204.329 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.160 local terms energy: -119.049901 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -630.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.313848 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -192.118 Base-Backbone interact. energy: -0.135 local terms energy: -188.406765 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -631.617189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.617189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.629159 (E_RNA) where: Base-Base interactions energy: -450.076 where: short stacking energy: -198.060 Base-Backbone interact. energy: 0.675 local terms energy: -182.228307 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -611.912168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.912168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998950 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -191.632 Base-Backbone interact. energy: -0.066 local terms energy: -182.776120 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -574.503983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600897 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -177.244 Base-Backbone interact. energy: -0.385 local terms energy: -172.773614 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -595.858506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.858506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895839 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -186.031 Base-Backbone interact. energy: -1.163 local terms energy: -166.685316 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -53.755 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -565.167018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238262 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.549 local terms energy: -152.366045 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.357 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -557.056876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.100707 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -180.458 Base-Backbone interact. energy: -0.009 local terms energy: -167.625836 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -544.817702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.817702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331545 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -170.222 Base-Backbone interact. energy: -1.147 local terms energy: -150.368757 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -46.037 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -389.898172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.898172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.052838 (E_RNA) where: Base-Base interactions energy: -257.115 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.192 local terms energy: -132.745698 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -24.914 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: 457 Temperature: 1.350000 Total energy: -304.639271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.719498 (E_RNA) where: Base-Base interactions energy: -195.065 where: short stacking energy: -100.453 Base-Backbone interact. energy: -1.500 local terms energy: -108.154235 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -13.953 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -638.726260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.726260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.852462 (E_RNA) where: Base-Base interactions energy: -445.108 where: short stacking energy: -204.027 Base-Backbone interact. energy: -0.448 local terms energy: -193.296762 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -57.526 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -629.548584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.548584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.702348 (E_RNA) where: Base-Base interactions energy: -447.614 where: short stacking energy: -198.846 Base-Backbone interact. energy: -0.580 local terms energy: -181.508847 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -606.514230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.514230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.731655 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -187.016 Base-Backbone interact. energy: -0.464 local terms energy: -178.972609 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -54.878 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -588.349405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.349405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.104421 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -181.708 Base-Backbone interact. energy: -0.097 local terms energy: -178.072160 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -53.228 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -590.961369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124840 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -179.641 Base-Backbone interact. energy: -0.730 local terms energy: -178.795529 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.784581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.913002 (E_RNA) where: Base-Base interactions energy: -398.730 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.456 local terms energy: -174.726938 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -52.395 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -559.529443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667399 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.103 local terms energy: -159.302055 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -51.001 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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -572.440831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736592 (E_RNA) where: Base-Base interactions energy: -405.876 where: short stacking energy: -175.770 Base-Backbone interact. energy: 1.341 local terms energy: -168.201234 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -376.720600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.720600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.894273 (E_RNA) where: Base-Base interactions energy: -259.595 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.802 local terms energy: -116.497257 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -303.112668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.112668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.344614 (E_RNA) where: Base-Base interactions energy: -186.120 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.316 local terms energy: -116.909267 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -16.026 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -641.172916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.172916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.199779 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -196.192 Base-Backbone interact. energy: -0.016 local terms energy: -192.969062 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -54.303 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: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -628.392509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.392509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.408996 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -195.119 Base-Backbone interact. energy: -0.544 local terms energy: -187.235120 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -614.352010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.615542 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -195.142 Base-Backbone interact. energy: -0.594 local terms energy: -180.353312 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -55.319 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -603.960083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080731 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -198.129 Base-Backbone interact. energy: -0.638 local terms energy: -171.941196 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -568.516213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.925300 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.271 local terms energy: -160.869901 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -593.760909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933969 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -186.958 Base-Backbone interact. energy: -0.646 local terms energy: -174.486406 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -55.430 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -565.366071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434126 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -177.106 Base-Backbone interact. energy: -0.650 local terms energy: -162.845005 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -557.437701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649218 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -178.692 Base-Backbone interact. energy: -0.656 local terms energy: -170.404209 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -54.465 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -381.383497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.383497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.652658 (E_RNA) where: Base-Base interactions energy: -244.182 where: short stacking energy: -118.910 Base-Backbone interact. energy: -1.031 local terms energy: -136.439580 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -28.018 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -326.653550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.653550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.895874 (E_RNA) where: Base-Base interactions energy: -214.388 where: short stacking energy: -116.492 Base-Backbone interact. energy: 0.354 local terms energy: -112.862283 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -27.051 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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -636.823133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.823133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.887165 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -194.076 Base-Backbone interact. energy: -0.420 local terms energy: -196.529504 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -57.557 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -627.955997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.955997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.980127 (E_RNA) where: Base-Base interactions energy: -446.264 where: short stacking energy: -197.759 Base-Backbone interact. energy: -0.617 local terms energy: -181.099066 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -55.398 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: 460 Temperature: 1.000000 Total energy: -604.147648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421377 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -181.395 Base-Backbone interact. energy: -0.864 local terms energy: -179.781356 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.548 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -595.386198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.428053 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -189.236 Base-Backbone interact. energy: -0.075 local terms energy: -168.093493 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.755 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -603.230757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.396818 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -195.170 Base-Backbone interact. energy: -0.621 local terms energy: -167.660045 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.946 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: 460 Temperature: 1.150000 Total energy: -563.880879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900412 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.105 local terms energy: -170.190212 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -53.247 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -570.416966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471736 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -185.273 Base-Backbone interact. energy: -0.407 local terms energy: -166.385603 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -51.194 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -561.332881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337956 (E_RNA) where: Base-Base interactions energy: -382.478 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.236 local terms energy: -178.624488 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -52.744 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -392.199904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.199904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.472671 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -122.501 Base-Backbone interact. energy: -1.597 local terms energy: -128.072836 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -28.561 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -318.842962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.842962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.964583 (E_RNA) where: Base-Base interactions energy: -195.624 where: short stacking energy: -102.787 Base-Backbone interact. energy: -0.137 local terms energy: -123.203007 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -634.193143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.193143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.328619 (E_RNA) where: Base-Base interactions energy: -441.891 where: short stacking energy: -196.749 Base-Backbone interact. energy: 0.845 local terms energy: -193.282860 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -615.963975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.963975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.116708 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -195.055 Base-Backbone interact. energy: -0.449 local terms energy: -177.622696 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -55.364 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -617.569898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.569898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.726278 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -189.100 Base-Backbone interact. energy: 0.341 local terms energy: -192.010459 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -57.088 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -606.259105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.259105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.375516 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -194.046 Base-Backbone interact. energy: 0.024 local terms energy: -174.240399 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -53.084 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -590.526711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.526711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562406 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -180.538 Base-Backbone interact. energy: 0.331 local terms energy: -179.173961 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -55.273 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -570.048500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091016 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -173.904 Base-Backbone interact. energy: 3.269 local terms energy: -180.230758 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -54.822 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -571.733779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.733779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737274 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -183.176 Base-Backbone interact. energy: -0.372 local terms energy: -170.794962 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -543.511635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.511635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671120 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -166.388 Base-Backbone interact. energy: -1.980 local terms energy: -155.266721 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -46.291 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -355.171758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.171758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.302983 (E_RNA) where: Base-Base interactions energy: -228.472 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.383 local terms energy: -126.447603 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -19.529 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -308.963447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.963447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.046314 (E_RNA) where: Base-Base interactions energy: -191.816 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.203 local terms energy: -118.027331 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 1.083 (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: 462 Temperature: 0.900000 Total energy: -625.357094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.357094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.448878 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -193.066 Base-Backbone interact. energy: -0.092 local terms energy: -184.497085 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -624.167369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.167369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.250583 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -199.866 Base-Backbone interact. energy: -0.413 local terms energy: -183.506027 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -622.525656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.525656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.636770 (E_RNA) where: Base-Base interactions energy: -446.238 where: short stacking energy: -195.667 Base-Backbone interact. energy: -0.538 local terms energy: -175.860498 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -51.646 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: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -609.297213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.420259 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -189.230 Base-Backbone interact. energy: -0.136 local terms energy: -172.363329 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.874 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -590.950515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127336 (E_RNA) where: Base-Base interactions energy: -412.987 where: short stacking energy: -182.324 Base-Backbone interact. energy: -0.335 local terms energy: -177.804865 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -52.428 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: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -562.021101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327271 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -179.322 Base-Backbone interact. energy: 0.305 local terms energy: -171.013680 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -555.828903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.199428 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -177.624 Base-Backbone interact. energy: -0.197 local terms energy: -167.274759 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.007 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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -544.791249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.791249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.802824 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -172.054 Base-Backbone interact. energy: -1.036 local terms energy: -167.572359 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -358.631968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.631968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.911076 (E_RNA) where: Base-Base interactions energy: -246.589 where: short stacking energy: -101.516 Base-Backbone interact. energy: -0.673 local terms energy: -111.649504 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -309.464233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.464233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.769169 (E_RNA) where: Base-Base interactions energy: -182.971 where: short stacking energy: -82.141 Base-Backbone interact. energy: -1.097 local terms energy: -125.700914 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -19.307 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -621.716752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.716752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.912361 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -193.260 Base-Backbone interact. energy: -0.069 local terms energy: -190.769422 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -613.185231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.185231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.238872 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -182.250 Base-Backbone interact. energy: -0.716 local terms energy: -191.189955 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -615.663542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.663542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.748274 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -194.509 Base-Backbone interact. energy: -0.314 local terms energy: -180.165944 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -52.518 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: 463 Temperature: 1.050000 Total energy: -592.552459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560098 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -186.861 Base-Backbone interact. energy: -0.299 local terms energy: -163.341606 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -53.203 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: 463 Temperature: 1.100000 Total energy: -578.352030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642336 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -173.554 Base-Backbone interact. energy: -1.308 local terms energy: -168.260676 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -53.107 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -574.413331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614086 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.127 local terms energy: -172.503204 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -56.546 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -560.002916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055595 (E_RNA) where: Base-Base interactions energy: -405.939 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.255 local terms energy: -153.861262 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -545.605721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.605721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.662181 (E_RNA) where: Base-Base interactions energy: -377.535 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.144 local terms energy: -167.983170 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -48.643 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -336.142791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.142791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.373954 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.620 local terms energy: -132.532404 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -22.993 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: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -317.559259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.559259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.621401 (E_RNA) where: Base-Base interactions energy: -202.119 where: short stacking energy: -91.666 Base-Backbone interact. energy: 1.009 local terms energy: -116.511879 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -16.993 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: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -619.441649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.441649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.588645 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -183.767 Base-Backbone interact. energy: -0.302 local terms energy: -171.920729 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.683 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -611.798924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.798924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.931467 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -191.939 Base-Backbone interact. energy: 0.039 local terms energy: -176.079245 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -51.662 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: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -604.567662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.567662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649513 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -185.337 Base-Backbone interact. energy: -0.088 local terms energy: -178.303700 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -584.964435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964435 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -177.652 Base-Backbone interact. energy: -0.300 local terms energy: -179.353102 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.100000 Total energy: -584.218726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.218726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798883 (E_RNA) where: Base-Base interactions energy: -406.032 where: short stacking energy: -178.163 Base-Backbone interact. energy: -1.089 local terms energy: -177.678073 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -558.147226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324871 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.528 local terms energy: -161.953823 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.154 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -560.799177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261785 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -159.864 Base-Backbone interact. energy: -2.070 local terms energy: -164.128673 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.941 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -554.582476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.582476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.792128 (E_RNA) where: Base-Base interactions energy: -389.341 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.426 local terms energy: -165.025143 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -348.843936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.843936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.285005 (E_RNA) where: Base-Base interactions energy: -231.356 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.184 local terms energy: -117.745299 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -26.213 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: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -307.679437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.679437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.679437 (E_RNA) where: Base-Base interactions energy: -190.971 where: short stacking energy: -97.874 Base-Backbone interact. energy: -0.606 local terms energy: -116.102040 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: -0.000 (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: 465 Temperature: 0.900000 Total energy: -621.650894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.650894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.744457 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -184.332 Base-Backbone interact. energy: -0.594 local terms energy: -182.953788 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -53.491 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -622.618558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.618558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.779335 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -190.238 Base-Backbone interact. energy: -0.054 local terms energy: -186.745137 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -620.262618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.262618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.394714 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -195.592 Base-Backbone interact. energy: -0.516 local terms energy: -183.854920 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -597.111519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.111519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.228952 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -181.092 Base-Backbone interact. energy: -1.284 local terms energy: -167.728094 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -50.859 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -582.964662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.964662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371190 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.338 local terms energy: -170.779623 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -48.167 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -570.537118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.901079 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -184.647 Base-Backbone interact. energy: -1.253 local terms energy: -171.744592 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -50.211 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: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -577.864229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064621 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -182.744 Base-Backbone interact. energy: -0.735 local terms energy: -178.979313 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -533.729948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.729948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964661 (E_RNA) where: Base-Base interactions energy: -386.180 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.381 local terms energy: -147.403344 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -50.600 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -345.221583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.221583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.270136 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -97.918 Base-Backbone interact. energy: 2.332 local terms energy: -116.167972 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -16.097 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: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -323.379919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.379919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.480700 (E_RNA) where: Base-Base interactions energy: -207.458 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.638 local terms energy: -115.384836 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -12.421 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: 466 Temperature: 0.900000 Total energy: -626.186807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.471620 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -194.512 Base-Backbone interact. energy: -0.780 local terms energy: -192.016504 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -622.207363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.207363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.279368 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -194.887 Base-Backbone interact. energy: -0.163 local terms energy: -188.775861 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -55.386 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -612.202456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.406705 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -198.609 Base-Backbone interact. energy: -1.607 local terms energy: -172.376414 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -55.337 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -597.350491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.350491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386379 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -188.811 Base-Backbone interact. energy: -0.733 local terms energy: -178.370213 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -53.387 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -616.703850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.703850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.015863 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -196.835 Base-Backbone interact. energy: 0.725 local terms energy: -177.024129 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -53.182 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -577.344792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.344792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389848 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.660 local terms energy: -167.912449 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -571.543611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.702044 (E_RNA) where: Base-Base interactions energy: -411.774 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.469 local terms energy: -159.458911 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.873 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: 466 Temperature: 1.250000 Total energy: -507.327114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.488138 (E_RNA) where: Base-Base interactions energy: -354.131 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.176 local terms energy: -153.181147 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -42.934 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -358.482201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.482201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.810555 (E_RNA) where: Base-Base interactions energy: -229.034 where: short stacking energy: -119.644 Base-Backbone interact. energy: -1.321 local terms energy: -128.456436 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -25.576 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -347.425259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.425259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.470974 (E_RNA) where: Base-Base interactions energy: -231.422 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.203 local terms energy: -115.845512 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -630.313030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.313030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.329845 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -187.689 Base-Backbone interact. energy: -0.285 local terms energy: -186.878633 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -55.283 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: 467 Temperature: 0.950000 Total energy: -623.562661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.562661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.780740 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -196.241 Base-Backbone interact. energy: -0.746 local terms energy: -181.691299 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -618.321975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.321975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.327849 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -194.853 Base-Backbone interact. energy: -0.319 local terms energy: -189.683604 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -53.307 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -607.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188030 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -189.931 Base-Backbone interact. energy: 1.465 local terms energy: -194.359742 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -59.099 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -588.805100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858205 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -182.422 Base-Backbone interact. energy: -0.122 local terms energy: -181.090730 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -54.115 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -580.012393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203736 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -184.628 Base-Backbone interact. energy: -0.314 local terms energy: -179.790402 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -54.041 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: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -524.601039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.601039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.847246 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.065 local terms energy: -158.085607 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -45.863 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -544.944498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.944498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.208310 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.102 local terms energy: -153.432736 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -334.525643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.525643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.552507 (E_RNA) where: Base-Base interactions energy: -210.178 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.522 local terms energy: -123.852015 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -16.975 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -308.851494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.851494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.946742 (E_RNA) where: Base-Base interactions energy: -194.609 where: short stacking energy: -97.245 Base-Backbone interact. energy: 1.381 local terms energy: -115.718999 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -21.774 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -632.918293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.918293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.076520 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.288 local terms energy: -190.119622 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -56.120 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -624.116374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.116374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.192044 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -198.991 Base-Backbone interact. energy: -1.111 local terms energy: -182.069852 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -606.631671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.631671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787474 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -192.111 Base-Backbone interact. energy: -0.487 local terms energy: -183.310726 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -52.856 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: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -602.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181772 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -189.669 Base-Backbone interact. energy: 0.232 local terms energy: -173.704100 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.793 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -577.226042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297550 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.351 local terms energy: -165.337077 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -590.940435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182538 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -182.658 Base-Backbone interact. energy: -0.076 local terms energy: -178.557200 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -567.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648873 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -174.848 Base-Backbone interact. energy: 1.532 local terms energy: -167.990114 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -511.042777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.042777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098840 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -159.386 Base-Backbone interact. energy: -2.589 local terms energy: -146.974118 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -325.109658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.109658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.370462 (E_RNA) where: Base-Base interactions energy: -194.800 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.256 local terms energy: -130.314964 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -25.836 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -287.307557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.307557 (E_RNA) where: Base-Base interactions energy: -175.022 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.258 local terms energy: -112.027770 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -9.663 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -627.717457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.717457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.814836 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -193.935 Base-Backbone interact. energy: -0.001 local terms energy: -196.871049 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -54.100 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: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -616.907974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.907974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.111201 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -183.392 Base-Backbone interact. energy: -0.870 local terms energy: -187.360039 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -600.313089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407223 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -182.624 Base-Backbone interact. energy: 0.019 local terms energy: -182.754907 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -584.060851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166648 (E_RNA) where: Base-Base interactions energy: -411.930 where: short stacking energy: -181.593 Base-Backbone interact. energy: -0.270 local terms energy: -171.966884 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -52.687 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: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -597.183179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413689 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -180.306 Base-Backbone interact. energy: -0.157 local terms energy: -181.358899 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -558.809226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206377 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -166.017 Base-Backbone interact. energy: -1.284 local terms energy: -161.685193 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -46.968 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -571.491940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552463 (E_RNA) where: Base-Base interactions energy: -387.152 where: short stacking energy: -171.016 Base-Backbone interact. energy: 1.867 local terms energy: -186.267271 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -544.856802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109208 (E_RNA) where: Base-Base interactions energy: -379.724 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.518 local terms energy: -164.867153 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -298.066602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.066602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.411982 (E_RNA) where: Base-Base interactions energy: -176.781 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.443 local terms energy: -121.187958 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -22.695 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -305.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.124040 (E_RNA) where: Base-Base interactions energy: -187.040 where: short stacking energy: -89.555 Base-Backbone interact. energy: -0.354 local terms energy: -117.729719 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -13.669 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: 470 Temperature: 0.900000 Total energy: -634.696082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.696082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.834248 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -192.151 Base-Backbone interact. energy: -0.612 local terms energy: -184.990369 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -54.438 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -616.963616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.963616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.206805 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -193.457 Base-Backbone interact. energy: -0.881 local terms energy: -189.060246 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -56.675 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -594.545850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871259 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -188.611 Base-Backbone interact. energy: 0.269 local terms energy: -174.728155 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -589.527251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754556 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -190.235 Base-Backbone interact. energy: 0.149 local terms energy: -176.218828 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.117 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -587.090145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452059 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -185.526 Base-Backbone interact. energy: -0.238 local terms energy: -161.043215 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.149 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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -562.848656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.848656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939434 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -178.052 Base-Backbone interact. energy: -0.576 local terms energy: -159.010105 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -51.125 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: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -564.225125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.225125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333693 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.075 local terms energy: -158.548168 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.347 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -552.521631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.521631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547440 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.237 local terms energy: -169.924492 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -304.456934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.456934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.480747 (E_RNA) where: Base-Base interactions energy: -179.286 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.808 local terms energy: -124.386802 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -18.453 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -316.626868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.626868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.846032 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -90.044 Base-Backbone interact. energy: -1.016 local terms energy: -124.495579 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -12.386 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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -632.660068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.660068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.666919 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -196.528 Base-Backbone interact. energy: -0.206 local terms energy: -191.720917 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -52.526 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -616.383779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.383779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.445869 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -185.084 Base-Backbone interact. energy: -0.387 local terms energy: -188.751191 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -54.773 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -588.723453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.294438 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -187.893 Base-Backbone interact. energy: -0.038 local terms energy: -171.408979 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.348 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -579.348653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533014 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -176.176 Base-Backbone interact. energy: -1.524 local terms energy: -168.341145 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -596.231211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376514 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -184.087 Base-Backbone interact. energy: -0.309 local terms energy: -179.626980 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -578.537633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628118 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -181.221 Base-Backbone interact. energy: -0.646 local terms energy: -173.196315 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -565.813885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268439 (E_RNA) where: Base-Base interactions energy: -400.274 where: short stacking energy: -176.865 Base-Backbone interact. energy: -0.034 local terms energy: -165.960364 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -561.392766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726757 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -177.321 Base-Backbone interact. energy: -1.158 local terms energy: -155.577451 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.749 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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -309.745906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.745906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893630 (E_RNA) where: Base-Base interactions energy: -185.992 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.787 local terms energy: -123.114897 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -15.097 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: 471 Temperature: 1.350000 Total energy: -323.639705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.639705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.767480 (E_RNA) where: Base-Base interactions energy: -196.529 where: short stacking energy: -91.947 Base-Backbone interact. energy: 0.659 local terms energy: -127.897850 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -14.403 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: 472 Temperature: 0.900000 Total energy: -628.156766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.156766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.375533 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -201.946 Base-Backbone interact. energy: -0.715 local terms energy: -190.298488 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -56.408 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -630.671785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.671785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.754600 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -202.666 Base-Backbone interact. energy: -0.529 local terms energy: -186.544432 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -589.680798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.680798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719472 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -183.667 Base-Backbone interact. energy: -0.435 local terms energy: -177.347326 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -603.979602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076355 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -198.794 Base-Backbone interact. energy: -0.285 local terms energy: -164.741559 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -586.219099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.219099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290226 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -180.497 Base-Backbone interact. energy: -1.147 local terms energy: -175.504138 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -582.362288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628578 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -183.568 Base-Backbone interact. energy: -0.766 local terms energy: -160.270892 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -53.374 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -571.051390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381027 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -175.442 Base-Backbone interact. energy: -2.092 local terms energy: -171.874886 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -51.954 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -570.918658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032230 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -184.535 Base-Backbone interact. energy: -0.116 local terms energy: -165.430266 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -54.076 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -357.328154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.503605 (E_RNA) where: Base-Base interactions energy: -238.103 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.538 local terms energy: -118.862542 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -314.520661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.714472 (E_RNA) where: Base-Base interactions energy: -192.173 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.343 local terms energy: -122.198115 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -19.862 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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -636.914370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.914370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.038266 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -190.525 Base-Backbone interact. energy: -0.649 local terms energy: -189.643391 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -602.638918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654979 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -189.971 Base-Backbone interact. energy: -0.038 local terms energy: -190.332608 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -616.975125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.975125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.990289 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -188.567 Base-Backbone interact. energy: -0.522 local terms energy: -188.396377 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -53.170 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: 473 Temperature: 1.050000 Total energy: -611.973486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.973486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.027346 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -184.836 Base-Backbone interact. energy: 0.447 local terms energy: -187.181752 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -55.753 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -606.325281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.325281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.402815 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -180.368 Base-Backbone interact. energy: -0.024 local terms energy: -184.270383 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -588.214462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.497728 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -185.986 Base-Backbone interact. energy: -0.020 local terms energy: -155.665698 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -53.619 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: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -555.947064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979925 (E_RNA) where: Base-Base interactions energy: -395.663 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.739 local terms energy: -159.578004 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -547.488040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.648848 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -174.964 Base-Backbone interact. energy: -0.626 local terms energy: -159.496102 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -45.991 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -370.782392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.782392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.910088 (E_RNA) where: Base-Base interactions energy: -248.203 where: short stacking energy: -104.631 Base-Backbone interact. energy: -0.168 local terms energy: -122.538457 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -21.395 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -311.902852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.902852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.127073 (E_RNA) where: Base-Base interactions energy: -198.534 where: short stacking energy: -108.768 Base-Backbone interact. energy: -1.006 local terms energy: -112.587774 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -628.877736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.877736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.895778 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -192.222 Base-Backbone interact. energy: -0.017 local terms energy: -186.670580 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -612.687174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.687174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.802461 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -186.171 Base-Backbone interact. energy: -0.176 local terms energy: -185.047818 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -605.640503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.743235 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -185.604 Base-Backbone interact. energy: 0.911 local terms energy: -174.803154 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -53.539 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -603.283076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326743 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -189.037 Base-Backbone interact. energy: -0.606 local terms energy: -182.043680 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -54.240 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -589.427816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734459 (E_RNA) where: Base-Base interactions energy: -401.317 where: short stacking energy: -180.149 Base-Backbone interact. energy: -0.683 local terms energy: -187.734395 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -53.256 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -581.082190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.082190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142423 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.300 local terms energy: -174.087976 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.465 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -555.707689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.779377 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -161.721 Base-Backbone interact. energy: 1.421 local terms energy: -154.654240 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -50.109 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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -550.509147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610786 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.013 local terms energy: -161.156137 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.574 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: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -309.501613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.501613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.793962 (E_RNA) where: Base-Base interactions energy: -187.527 where: short stacking energy: -98.339 Base-Backbone interact. energy: -0.672 local terms energy: -121.594508 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -21.303 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -333.779503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.779503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.715126 (E_RNA) where: Base-Base interactions energy: -207.818 where: short stacking energy: -106.663 Base-Backbone interact. energy: -0.636 local terms energy: -126.261545 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -637.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.804413 (E_RNA) where: Base-Base interactions energy: -451.727 where: short stacking energy: -196.386 Base-Backbone interact. energy: -0.021 local terms energy: -186.056258 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -53.229 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: 475 Temperature: 0.950000 Total energy: -623.026190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.026190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.071565 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -186.019 Base-Backbone interact. energy: -0.591 local terms energy: -188.467147 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -607.690940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.690940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.698224 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -182.961 Base-Backbone interact. energy: -0.349 local terms energy: -184.674140 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -55.201 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -612.831469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.831469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020783 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -190.483 Base-Backbone interact. energy: -0.898 local terms energy: -180.980249 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -53.325 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -590.057146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057173 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -183.989 Base-Backbone interact. energy: -0.651 local terms energy: -165.999627 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -52.624 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -590.496501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556992 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -181.518 Base-Backbone interact. energy: -0.503 local terms energy: -167.671677 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -49.823 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: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -573.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.313192 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.308 local terms energy: -169.615021 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.255 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -540.607551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.718846 (E_RNA) where: Base-Base interactions energy: -372.906 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.002 local terms energy: -167.810840 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.621 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: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -324.952517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.952517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.223720 (E_RNA) where: Base-Base interactions energy: -216.324 where: short stacking energy: -95.528 Base-Backbone interact. energy: 0.479 local terms energy: -109.378944 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -296.867107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.867107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.609068 (E_RNA) where: Base-Base interactions energy: -193.506 where: short stacking energy: -96.029 Base-Backbone interact. energy: 2.565 local terms energy: -106.668004 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -14.391 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -628.023148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.023148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.064541 (E_RNA) where: Base-Base interactions energy: -449.545 where: short stacking energy: -191.372 Base-Backbone interact. energy: -0.589 local terms energy: -177.929876 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -617.059148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.059148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.104890 (E_RNA) where: Base-Base interactions energy: -446.042 where: short stacking energy: -194.152 Base-Backbone interact. energy: -0.279 local terms energy: -170.783891 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -53.873 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: 476 Temperature: 1.000000 Total energy: -619.075923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.075923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.429637 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -193.362 Base-Backbone interact. energy: -0.283 local terms energy: -187.511759 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -52.353 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -596.120323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139989 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -189.560 Base-Backbone interact. energy: -0.539 local terms energy: -181.638588 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -598.200883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.419164 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.010 local terms energy: -175.476021 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -52.364 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -579.237234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.372033 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -192.829 Base-Backbone interact. energy: -0.410 local terms energy: -172.877469 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -52.306 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: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -570.173221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223318 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -168.772 Base-Backbone interact. energy: -1.360 local terms energy: -166.222031 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -505.213203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.213203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.474103 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.511 local terms energy: -149.755392 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.920 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: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -349.097089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.097089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.320409 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -103.349 Base-Backbone interact. energy: -0.574 local terms energy: -128.473750 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -343.959270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.959270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.242630 (E_RNA) where: Base-Base interactions energy: -215.159 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.866 local terms energy: -128.217562 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -26.985 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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -637.019729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.019729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.108539 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -201.237 Base-Backbone interact. energy: -0.817 local terms energy: -195.325209 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -622.823843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.823843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.973018 (E_RNA) where: Base-Base interactions energy: -432.956 where: short stacking energy: -196.898 Base-Backbone interact. energy: -0.492 local terms energy: -189.525195 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -615.693572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.693572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.721710 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -185.174 Base-Backbone interact. energy: -0.092 local terms energy: -176.172430 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -52.384 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: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -593.744663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.860551 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.775 local terms energy: -179.794010 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -587.040438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.658473 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.388 local terms energy: -178.677107 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.618 (S_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: 477 Temperature: 1.150000 Total energy: -574.323390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.516210 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -185.373 Base-Backbone interact. energy: -0.760 local terms energy: -162.902303 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.591 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -564.429174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481966 (E_RNA) where: Base-Base interactions energy: -403.936 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.084 local terms energy: -160.462084 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -514.786021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.786021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.967702 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -161.317 Base-Backbone interact. energy: 0.150 local terms energy: -141.089981 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -41.081 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: 477 Temperature: 1.300000 Total energy: -344.266988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.266988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.605666 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -117.625 Base-Backbone interact. energy: -0.288 local terms energy: -123.360849 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -29.718 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -311.612044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.612044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.103944 (E_RNA) where: Base-Base interactions energy: -185.466 where: short stacking energy: -106.048 Base-Backbone interact. energy: -1.212 local terms energy: -125.426190 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -21.611 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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -623.959155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.959155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.016204 (E_RNA) where: Base-Base interactions energy: -432.556 where: short stacking energy: -192.626 Base-Backbone interact. energy: -0.026 local terms energy: -191.433925 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -55.156 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: 478 Temperature: 0.950000 Total energy: -626.923315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.923315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.065133 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -195.862 Base-Backbone interact. energy: -0.015 local terms energy: -189.889724 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -53.719 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -598.841641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135465 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -181.424 Base-Backbone interact. energy: -0.039 local terms energy: -191.208411 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -51.206 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: 478 Temperature: 1.050000 Total energy: -608.818171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.818171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885185 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -183.388 Base-Backbone interact. energy: -0.292 local terms energy: -171.753974 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.542 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -588.829122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849878 (E_RNA) where: Base-Base interactions energy: -405.876 where: short stacking energy: -180.959 Base-Backbone interact. energy: -0.658 local terms energy: -182.315680 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -584.854987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884783 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.016 local terms energy: -178.175035 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -51.567 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -569.998406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009574 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -178.332 Base-Backbone interact. energy: -0.026 local terms energy: -170.646125 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -532.633465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.730211 (E_RNA) where: Base-Base interactions energy: -380.731 where: short stacking energy: -160.768 Base-Backbone interact. energy: 0.088 local terms energy: -152.087252 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -46.210 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: 478 Temperature: 1.300000 Total energy: -325.411041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.411041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.482366 (E_RNA) where: Base-Base interactions energy: -204.070 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.309 local terms energy: -121.103018 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -19.845 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: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -327.870075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.870075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.023219 (E_RNA) where: Base-Base interactions energy: -210.829 where: short stacking energy: -95.425 Base-Backbone interact. energy: -0.520 local terms energy: -116.673706 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -23.385 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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -624.522791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.522791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.545661 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -192.791 Base-Backbone interact. energy: -0.445 local terms energy: -180.935595 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -51.957 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: 479 Temperature: 0.950000 Total energy: -629.698562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.698562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.829087 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -188.536 Base-Backbone interact. energy: -0.482 local terms energy: -190.992292 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -611.611999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.611999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.675385 (E_RNA) where: Base-Base interactions energy: -438.097 where: short stacking energy: -197.162 Base-Backbone interact. energy: -0.727 local terms energy: -172.852079 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -52.203 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: 479 Temperature: 1.050000 Total energy: -603.254641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.254641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.416894 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -192.188 Base-Backbone interact. energy: -0.412 local terms energy: -178.876213 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -600.987535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.036072 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -189.658 Base-Backbone interact. energy: -0.524 local terms energy: -176.045737 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -599.305890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.305890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549422 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -186.130 Base-Backbone interact. energy: -0.282 local terms energy: -178.202458 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -557.070541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.070541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.427382 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -168.538 Base-Backbone interact. energy: 1.535 local terms energy: -159.911721 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -525.007078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.007078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.563373 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.188 local terms energy: -154.777296 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -43.226 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: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -324.696435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.696435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.153295 (E_RNA) where: Base-Base interactions energy: -201.544 where: short stacking energy: -102.350 Base-Backbone interact. energy: -1.458 local terms energy: -122.151743 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -310.855759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.855759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.245222 (E_RNA) where: Base-Base interactions energy: -198.348 where: short stacking energy: -104.634 Base-Backbone interact. energy: -0.854 local terms energy: -112.043487 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -13.045 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -636.371159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.371159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.463080 (E_RNA) where: Base-Base interactions energy: -450.716 where: short stacking energy: -197.048 Base-Backbone interact. energy: -1.673 local terms energy: -184.073330 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -54.137 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: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -620.510349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.510349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.588425 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -197.932 Base-Backbone interact. energy: 0.622 local terms energy: -179.826676 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -53.050 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: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -620.841227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.841227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.045702 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -185.307 Base-Backbone interact. energy: -0.534 local terms energy: -191.798896 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -601.258914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360544 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -183.487 Base-Backbone interact. energy: -0.506 local terms energy: -182.155101 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -48.936 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: 480 Temperature: 1.100000 Total energy: -604.638375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.638375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765131 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -190.435 Base-Backbone interact. energy: -0.356 local terms energy: -189.118894 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -54.322 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: 480 Temperature: 1.150000 Total energy: -583.754307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879448 (E_RNA) where: Base-Base interactions energy: -412.456 where: short stacking energy: -184.233 Base-Backbone interact. energy: 0.385 local terms energy: -171.808134 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -53.603 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -567.879172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.879172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948359 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -166.207 Base-Backbone interact. energy: -1.119 local terms energy: -160.551764 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.439 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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -533.959042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.959042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.145983 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.642 local terms energy: -154.109935 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -322.797076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.797076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.877816 (E_RNA) where: Base-Base interactions energy: -202.137 where: short stacking energy: -97.895 Base-Backbone interact. energy: -1.833 local terms energy: -118.907663 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -310.195164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.195164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.641824 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -90.784 Base-Backbone interact. energy: 0.842 local terms energy: -122.637843 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -621.911197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.911197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.911197 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -197.652 Base-Backbone interact. energy: -0.253 local terms energy: -189.467190 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: -0.000 (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: 481 Temperature: 0.950000 Total energy: -626.521283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.521283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.544634 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -191.426 Base-Backbone interact. energy: -0.631 local terms energy: -189.833472 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -607.911523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.911523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936212 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -187.431 Base-Backbone interact. energy: -0.374 local terms energy: -190.217851 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -55.324 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: 481 Temperature: 1.050000 Total energy: -604.965556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.965556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092822 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -184.487 Base-Backbone interact. energy: -0.612 local terms energy: -178.575428 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -51.618 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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -586.798843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.810101 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -179.827 Base-Backbone interact. energy: -0.721 local terms energy: -178.014513 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -51.571 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -571.265225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405546 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -182.033 Base-Backbone interact. energy: -0.831 local terms energy: -163.995681 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -577.589726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895431 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -175.681 Base-Backbone interact. energy: 0.605 local terms energy: -180.308896 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -557.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225503 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -189.096 Base-Backbone interact. energy: 1.197 local terms energy: -148.244218 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -345.306179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.306179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.753449 (E_RNA) where: Base-Base interactions energy: -221.673 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.608 local terms energy: -123.472545 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -32.058 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -323.975801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.975801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.122445 (E_RNA) where: Base-Base interactions energy: -200.372 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.384 local terms energy: -123.367003 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -22.639 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: 482 Temperature: 0.900000 Total energy: -636.637402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.637402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.666129 (E_RNA) where: Base-Base interactions energy: -445.315 where: short stacking energy: -196.823 Base-Backbone interact. energy: 0.203 local terms energy: -191.554424 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -55.289 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: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -623.207936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.207936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.276871 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -191.662 Base-Backbone interact. energy: -0.815 local terms energy: -195.269785 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -595.985512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.985512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107512 (E_RNA) where: Base-Base interactions energy: -426.052 where: short stacking energy: -186.752 Base-Backbone interact. energy: -1.250 local terms energy: -168.805160 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.473 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: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -598.672366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.722718 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.349 local terms energy: -163.894333 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -587.784667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086802 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -188.533 Base-Backbone interact. energy: -0.063 local terms energy: -178.471400 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -578.810553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.810553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401146 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.012 local terms energy: -176.108496 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.229 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -553.811944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149600 (E_RNA) where: Base-Base interactions energy: -391.627 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.592 local terms energy: -161.931000 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -52.144 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: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -522.293912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.293912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.413934 (E_RNA) where: Base-Base interactions energy: -369.405 where: short stacking energy: -172.160 Base-Backbone interact. energy: 2.469 local terms energy: -155.477959 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -52.116 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: 482 Temperature: 1.300000 Total energy: -339.491516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.491516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.872386 (E_RNA) where: Base-Base interactions energy: -223.931 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.546 local terms energy: -115.395709 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -300.616447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.616447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.170293 (E_RNA) where: Base-Base interactions energy: -181.822 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.395 local terms energy: -118.953221 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -618.483410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.483410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.514881 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -187.397 Base-Backbone interact. energy: -0.053 local terms energy: -183.137909 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.380 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: 483 Temperature: 0.950000 Total energy: -627.199536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.199536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.226504 (E_RNA) where: Base-Base interactions energy: -448.778 where: short stacking energy: -195.330 Base-Backbone interact. energy: 0.488 local terms energy: -178.937122 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -53.232 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: 483 Temperature: 1.000000 Total energy: -603.356320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423884 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -189.905 Base-Backbone interact. energy: -0.025 local terms energy: -187.400147 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -54.739 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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -590.691885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861486 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -181.736 Base-Backbone interact. energy: -0.575 local terms energy: -177.474707 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -57.130 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -594.010234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082850 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -183.361 Base-Backbone interact. energy: -0.488 local terms energy: -170.788903 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -54.022 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: 483 Temperature: 1.150000 Total energy: -579.517004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583033 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -185.357 Base-Backbone interact. energy: -0.441 local terms energy: -175.089027 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -50.084 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: 483 Temperature: 1.200000 Total energy: -560.145868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.563232 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.047 local terms energy: -166.167939 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.755 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: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -469.526459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.526459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.722783 (E_RNA) where: Base-Base interactions energy: -320.562 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.791 local terms energy: -148.370074 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -358.043508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.043508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.092473 (E_RNA) where: Base-Base interactions energy: -219.633 where: short stacking energy: -123.455 Base-Backbone interact. energy: -0.224 local terms energy: -138.235354 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -30.589 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -320.906792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.906792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.271976 (E_RNA) where: Base-Base interactions energy: -209.540 where: short stacking energy: -107.901 Base-Backbone interact. energy: -2.537 local terms energy: -109.194325 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -19.613 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -629.652590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.652590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.663313 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.610 local terms energy: -190.000968 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -52.084 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: 484 Temperature: 0.950000 Total energy: -624.825818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.825818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.081709 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -200.406 Base-Backbone interact. energy: -0.297 local terms energy: -186.553496 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -609.466255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.466255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640424 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -193.895 Base-Backbone interact. energy: 0.025 local terms energy: -176.396823 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -54.413 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -600.719825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807413 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -182.323 Base-Backbone interact. energy: -0.119 local terms energy: -175.355767 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -53.552 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -583.819523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891310 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -189.760 Base-Backbone interact. energy: -0.998 local terms energy: -169.348241 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -561.707532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029206 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.569 local terms energy: -167.183386 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -45.547 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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -563.856137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974188 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.022 local terms energy: -164.001439 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -546.116641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.116641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185897 (E_RNA) where: Base-Base interactions energy: -385.482 where: short stacking energy: -173.346 Base-Backbone interact. energy: -1.606 local terms energy: -159.097097 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -50.953 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -327.687055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.823481 (E_RNA) where: Base-Base interactions energy: -192.897 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.312 local terms energy: -134.614228 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -19.545 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -304.597351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.597351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.736044 (E_RNA) where: Base-Base interactions energy: -187.873 where: short stacking energy: -83.690 Base-Backbone interact. energy: -0.807 local terms energy: -116.056283 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -14.731 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: 485 Temperature: 0.900000 Total energy: -635.949315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.949315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.121974 (E_RNA) where: Base-Base interactions energy: -448.754 where: short stacking energy: -197.310 Base-Backbone interact. energy: -0.259 local terms energy: -187.108770 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -52.606 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -616.041811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.134217 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -188.375 Base-Backbone interact. energy: -0.185 local terms energy: -181.460357 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.589 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: 485 Temperature: 1.000000 Total energy: -610.415765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459028 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -195.178 Base-Backbone interact. energy: -0.225 local terms energy: -178.802801 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -54.037 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -597.626457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653481 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.046 local terms energy: -179.263067 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -51.388 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -593.333488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.475148 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -183.503 Base-Backbone interact. energy: -0.036 local terms energy: -173.566622 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -55.748 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: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -577.168278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332607 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.189 local terms energy: -157.885634 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -42.267 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: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -547.965191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160580 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -162.891 Base-Backbone interact. energy: -1.219 local terms energy: -161.231458 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -46.978 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: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -555.202767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021352 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.518 local terms energy: -163.156441 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -329.858821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.858821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.265514 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.440 local terms energy: -105.134223 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -19.191 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -314.278614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.278614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.821169 (E_RNA) where: Base-Base interactions energy: -198.467 where: short stacking energy: -93.168 Base-Backbone interact. energy: -0.462 local terms energy: -115.891812 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -13.566 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: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -633.722000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.722000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.913971 (E_RNA) where: Base-Base interactions energy: -447.865 where: short stacking energy: -197.118 Base-Backbone interact. energy: -0.156 local terms energy: -185.893014 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -617.424510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.424510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.607822 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -185.884 Base-Backbone interact. energy: -0.585 local terms energy: -190.933784 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -609.493265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.493265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.586113 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -192.010 Base-Backbone interact. energy: -0.926 local terms energy: -186.534889 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -55.182 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -607.177390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211616 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -175.007 Base-Backbone interact. energy: -1.217 local terms energy: -180.642353 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -582.999190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026351 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -179.594 Base-Backbone interact. energy: -0.522 local terms energy: -160.635683 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.260 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -596.441412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616703 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -177.522 Base-Backbone interact. energy: -0.242 local terms energy: -180.590765 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -576.889608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.889608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020187 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -181.001 Base-Backbone interact. energy: -0.140 local terms energy: -175.092572 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -532.328669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.407642 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.103 local terms energy: -167.624791 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -51.931 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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -331.683620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.683620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.824051 (E_RNA) where: Base-Base interactions energy: -208.860 where: short stacking energy: -96.702 Base-Backbone interact. energy: -1.396 local terms energy: -121.568373 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -341.631544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.631544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.847640 (E_RNA) where: Base-Base interactions energy: -227.279 where: short stacking energy: -107.695 Base-Backbone interact. energy: 1.150 local terms energy: -115.718886 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -629.647539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.647539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.689677 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -189.634 Base-Backbone interact. energy: -0.246 local terms energy: -183.625873 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -52.931 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: 487 Temperature: 0.950000 Total energy: -629.121092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.121092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.341019 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -193.801 Base-Backbone interact. energy: -0.594 local terms energy: -187.664260 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -52.805 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: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -622.022106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.022106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.579418 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -202.867 Base-Backbone interact. energy: -0.774 local terms energy: -187.131249 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -53.363 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: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -587.915545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932899 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -180.124 Base-Backbone interact. energy: -0.217 local terms energy: -166.106919 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -591.358705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389701 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -192.798 Base-Backbone interact. energy: -0.593 local terms energy: -172.138072 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -54.831 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: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -587.968880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197609 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.190 local terms energy: -169.027772 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -54.566 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -578.781094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977840 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -181.566 Base-Backbone interact. energy: 0.304 local terms energy: -174.040432 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -537.892919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.092698 (E_RNA) where: Base-Base interactions energy: -377.243 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.303 local terms energy: -160.547458 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -318.641141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.641141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.028868 (E_RNA) where: Base-Base interactions energy: -198.041 where: short stacking energy: -105.527 Base-Backbone interact. energy: -0.274 local terms energy: -120.713693 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -19.952 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: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -352.908651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.908651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.974739 (E_RNA) where: Base-Base interactions energy: -232.486 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.535 local terms energy: -119.953482 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -27.044 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -631.541269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.541269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.584284 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -199.470 Base-Backbone interact. energy: -0.522 local terms energy: -188.505093 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -56.202 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: 488 Temperature: 0.950000 Total energy: -621.666891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.666891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.756803 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -190.087 Base-Backbone interact. energy: -0.529 local terms energy: -183.320123 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -602.656969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.730099 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -188.667 Base-Backbone interact. energy: -0.525 local terms energy: -168.446286 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -599.938133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938133 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -178.550 Base-Backbone interact. energy: -0.388 local terms energy: -177.533576 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -585.193300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.193300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253048 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -186.334 Base-Backbone interact. energy: -2.164 local terms energy: -160.999827 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -573.141783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141783 (E_RNA) where: Base-Base interactions energy: -399.374 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.032 local terms energy: -173.735409 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -559.890179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.890179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126065 (E_RNA) where: Base-Base interactions energy: -388.027 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.400 local terms energy: -171.698714 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -529.165017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.223360 (E_RNA) where: Base-Base interactions energy: -376.619 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.462 local terms energy: -152.141913 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -370.420024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.420024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.776933 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -107.914 Base-Backbone interact. energy: -0.663 local terms energy: -127.893589 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -307.889366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.889366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.071486 (E_RNA) where: Base-Base interactions energy: -222.286 where: short stacking energy: -109.981 Base-Backbone interact. energy: 1.973 local terms energy: -87.757830 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -6.951 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -19.858 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: 489 Temperature: 0.900000 Total energy: -629.664889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.664889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.682546 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -197.564 Base-Backbone interact. energy: -0.392 local terms energy: -188.387143 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -618.743814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.743814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.918512 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -188.161 Base-Backbone interact. energy: -0.896 local terms energy: -177.695075 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -615.892870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.892870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.959573 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -194.081 Base-Backbone interact. energy: -0.738 local terms energy: -176.951267 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -53.457 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: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -601.061927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092526 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -193.534 Base-Backbone interact. energy: -0.378 local terms energy: -181.639489 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -55.252 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: 489 Temperature: 1.100000 Total energy: -584.156677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.156677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174369 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -184.764 Base-Backbone interact. energy: 0.288 local terms energy: -161.291382 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -589.500532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623539 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -186.220 Base-Backbone interact. energy: -0.363 local terms energy: -169.983183 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -53.477 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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -569.203753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.203753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205124 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.086 local terms energy: -161.005733 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -47.307 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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -513.679396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.679396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.845812 (E_RNA) where: Base-Base interactions energy: -357.592 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.350 local terms energy: -155.903445 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.146 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: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -398.130794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.130794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.157127 (E_RNA) where: Base-Base interactions energy: -252.689 where: short stacking energy: -120.882 Base-Backbone interact. energy: -1.706 local terms energy: -143.761906 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -29.711 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -309.238164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.621714 (E_RNA) where: Base-Base interactions energy: -206.951 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.058 local terms energy: -102.612452 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -639.994367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.994367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.134758 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -204.335 Base-Backbone interact. energy: -0.138 local terms energy: -197.646454 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -625.715432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.715432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.855851 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -189.312 Base-Backbone interact. energy: -1.042 local terms energy: -195.958646 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -54.907 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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -620.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.942389 (E_RNA) where: Base-Base interactions energy: -446.340 where: short stacking energy: -200.035 Base-Backbone interact. energy: -0.244 local terms energy: -174.359309 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -56.108 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: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -611.089102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.089102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.139887 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -189.329 Base-Backbone interact. energy: -0.373 local terms energy: -178.850322 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -587.598429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656081 (E_RNA) where: Base-Base interactions energy: -419.416 where: short stacking energy: -185.448 Base-Backbone interact. energy: -0.127 local terms energy: -168.112172 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -572.135090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158832 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -180.111 Base-Backbone interact. energy: -0.216 local terms energy: -161.262047 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -50.131 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: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -573.852489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.855673 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.530 local terms energy: -159.948815 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -509.026054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.026054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.260891 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.382 local terms energy: -157.986779 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -43.714 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -317.378898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.378898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706055 (E_RNA) where: Base-Base interactions energy: -183.948 where: short stacking energy: -95.329 Base-Backbone interact. energy: -0.066 local terms energy: -133.692266 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -22.778 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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -332.944403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.944403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.102637 (E_RNA) where: Base-Base interactions energy: -213.055 where: short stacking energy: -99.237 Base-Backbone interact. energy: 0.454 local terms energy: -120.501700 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -21.842 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: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -627.658919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.658919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809990 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -195.413 Base-Backbone interact. energy: -0.051 local terms energy: -183.152781 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -616.491633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.582968 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -191.354 Base-Backbone interact. energy: -0.269 local terms energy: -178.273090 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -56.514 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: 491 Temperature: 1.000000 Total energy: -620.607171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.607171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.688737 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -191.505 Base-Backbone interact. energy: -0.746 local terms energy: -184.464992 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -591.230778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.361955 (E_RNA) where: Base-Base interactions energy: -410.604 where: short stacking energy: -186.961 Base-Backbone interact. energy: -0.148 local terms energy: -180.609810 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -56.529 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -593.583400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853661 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -178.391 Base-Backbone interact. energy: -0.701 local terms energy: -169.715257 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -49.700 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -574.567435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843296 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -184.750 Base-Backbone interact. energy: -0.063 local terms energy: -168.683536 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -553.261855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354622 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -176.875 Base-Backbone interact. energy: -0.024 local terms energy: -156.215811 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -517.417853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.466031 (E_RNA) where: Base-Base interactions energy: -368.454 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.194 local terms energy: -148.818208 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -326.432748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.432748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.718880 (E_RNA) where: Base-Base interactions energy: -192.167 where: short stacking energy: -96.705 Base-Backbone interact. energy: -0.469 local terms energy: -134.082757 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -320.433905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.433905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.778509 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -102.719 Base-Backbone interact. energy: -1.253 local terms energy: -126.276181 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -21.470 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: 492 Temperature: 0.900000 Total energy: -629.698806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.698806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.761004 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -202.977 Base-Backbone interact. energy: -0.046 local terms energy: -187.311113 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -637.023758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.144198 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -199.160 Base-Backbone interact. energy: -0.741 local terms energy: -188.742746 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -606.324317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.324317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443938 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -191.472 Base-Backbone interact. energy: -0.204 local terms energy: -180.955007 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -53.574 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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -597.567581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642250 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -191.369 Base-Backbone interact. energy: -0.291 local terms energy: -177.368585 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -52.962 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -590.854429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997041 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -184.757 Base-Backbone interact. energy: 2.230 local terms energy: -170.902047 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -52.680 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -588.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669213 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -192.482 Base-Backbone interact. energy: -0.623 local terms energy: -152.853957 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -557.647059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.647059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.648040 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.090 local terms energy: -156.440451 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -43.552 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -537.217206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241623 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -161.178 Base-Backbone interact. energy: -1.201 local terms energy: -158.423498 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -46.211 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: 492 Temperature: 1.300000 Total energy: -322.837160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.837160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.883638 (E_RNA) where: Base-Base interactions energy: -197.417 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.185 local terms energy: -125.281355 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -15.940 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: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -319.586968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.586968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.699284 (E_RNA) where: Base-Base interactions energy: -199.248 where: short stacking energy: -86.375 Base-Backbone interact. energy: 0.306 local terms energy: -120.757098 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -17.926 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: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -631.426063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.426063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.507670 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -201.159 Base-Backbone interact. energy: -0.072 local terms energy: -192.598218 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -56.247 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -618.781347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.781347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.796865 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -184.241 Base-Backbone interact. energy: -1.605 local terms energy: -189.654780 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -614.821899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.821899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.878012 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -193.948 Base-Backbone interact. energy: -0.482 local terms energy: -184.437315 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -604.316361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.364577 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -187.557 Base-Backbone interact. energy: -0.538 local terms energy: -183.204970 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -609.379766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.379766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.727875 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -192.228 Base-Backbone interact. energy: -0.939 local terms energy: -176.442842 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -55.253 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: 493 Temperature: 1.150000 Total energy: -584.319323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.319323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605699 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -178.831 Base-Backbone interact. energy: -0.518 local terms energy: -173.351321 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -576.353370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.353370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475562 (E_RNA) where: Base-Base interactions energy: -399.721 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.035 local terms energy: -176.719826 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -53.443 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -537.718241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.718241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.747110 (E_RNA) where: Base-Base interactions energy: -385.142 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.221 local terms energy: -152.384319 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -50.979 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: 493 Temperature: 1.300000 Total energy: -327.810396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.810396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.230538 (E_RNA) where: Base-Base interactions energy: -199.568 where: short stacking energy: -93.646 Base-Backbone interact. energy: -0.348 local terms energy: -128.314926 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -326.902500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.902500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.199119 (E_RNA) where: Base-Base interactions energy: -192.877 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.225 local terms energy: -134.096244 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -22.076 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: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -647.407007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.407007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.807690 (E_RNA) where: Base-Base interactions energy: -454.518 where: short stacking energy: -205.850 Base-Backbone interact. energy: -1.132 local terms energy: -192.156946 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -54.646 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: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -619.624046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.624046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.639550 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -192.165 Base-Backbone interact. energy: 0.286 local terms energy: -179.032530 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -604.973487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.973487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038315 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -187.685 Base-Backbone interact. energy: -0.224 local terms energy: -196.554910 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -55.338 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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -600.984350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124415 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -195.848 Base-Backbone interact. energy: -0.010 local terms energy: -170.893510 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -53.273 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -593.844121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173979 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -184.163 Base-Backbone interact. energy: -1.348 local terms energy: -178.485747 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -573.534196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568646 (E_RNA) where: Base-Base interactions energy: -407.932 where: short stacking energy: -174.295 Base-Backbone interact. energy: 1.349 local terms energy: -166.985367 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -53.110 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: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -544.086547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186293 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.875 local terms energy: -170.749417 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.503 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: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -561.867395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.867395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953348 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -185.771 Base-Backbone interact. energy: -0.017 local terms energy: -165.310290 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -397.073747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.073747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.106821 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -115.483 Base-Backbone interact. energy: 1.510 local terms energy: -129.575815 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -29.894 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -302.947912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.947912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.159954 (E_RNA) where: Base-Base interactions energy: -190.189 where: short stacking energy: -80.562 Base-Backbone interact. energy: -0.786 local terms energy: -112.184812 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -8.497 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: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -638.651667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.651667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.710360 (E_RNA) where: Base-Base interactions energy: -446.921 where: short stacking energy: -197.760 Base-Backbone interact. energy: -0.323 local terms energy: -191.466750 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -56.102 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: 495 Temperature: 0.950000 Total energy: -628.632176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.632176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.679783 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -194.613 Base-Backbone interact. energy: -0.528 local terms energy: -189.184966 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -58.924 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -610.883837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.883837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.363654 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -186.603 Base-Backbone interact. energy: -0.941 local terms energy: -190.982774 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -611.235778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.235778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.238318 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -191.302 Base-Backbone interact. energy: -1.253 local terms energy: -180.631518 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -52.861 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: 495 Temperature: 1.100000 Total energy: -603.758638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962493 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -189.182 Base-Backbone interact. energy: -0.029 local terms energy: -182.027066 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -55.122 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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -591.138470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219783 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -186.210 Base-Backbone interact. energy: 0.417 local terms energy: -170.640885 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -550.701686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850982 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -185.859 Base-Backbone interact. energy: -0.042 local terms energy: -150.802324 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.850 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: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -556.365364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380197 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -172.794 Base-Backbone interact. energy: 0.647 local terms energy: -155.609556 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.551 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: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -379.928765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.586800 (E_RNA) where: Base-Base interactions energy: -259.032 where: short stacking energy: -107.259 Base-Backbone interact. energy: -2.057 local terms energy: -119.498215 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -25.832 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -306.713714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.713714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.108210 (E_RNA) where: Base-Base interactions energy: -188.736 where: short stacking energy: -80.130 Base-Backbone interact. energy: 0.281 local terms energy: -118.652848 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -637.408015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.408015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.436028 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -197.450 Base-Backbone interact. energy: -0.090 local terms energy: -189.574187 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -54.189 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: 496 Temperature: 0.950000 Total energy: -622.844363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.873296 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -195.900 Base-Backbone interact. energy: -0.413 local terms energy: -186.783500 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -54.563 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: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -616.342623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.342623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.531897 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -197.205 Base-Backbone interact. energy: -0.126 local terms energy: -176.306793 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -56.830 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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -596.328892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.458072 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -191.000 Base-Backbone interact. energy: -0.168 local terms energy: -170.313518 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -53.544 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: 496 Temperature: 1.100000 Total energy: -592.166795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.166795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.218659 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -177.354 Base-Backbone interact. energy: 1.384 local terms energy: -173.978993 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.746 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: 496 Temperature: 1.150000 Total energy: -577.486646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552090 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.728 local terms energy: -153.266048 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -567.655900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.655900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708490 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -176.466 Base-Backbone interact. energy: -0.861 local terms energy: -169.550159 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -548.680490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.680490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693965 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.611 local terms energy: -158.238509 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -52.709 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: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -414.240980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.240980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.257653 (E_RNA) where: Base-Base interactions energy: -287.745 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.113 local terms energy: -126.399439 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -32.178 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -366.874201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.874201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.473227 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -112.010 Base-Backbone interact. energy: -1.255 local terms energy: -129.788308 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -24.449 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: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -633.750674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.750674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.812208 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -194.620 Base-Backbone interact. energy: -0.020 local terms energy: -194.326394 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -53.428 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: 497 Temperature: 0.950000 Total energy: -617.183257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.183257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.319882 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -186.181 Base-Backbone interact. energy: -0.007 local terms energy: -181.145011 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -52.598 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -611.485585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.485585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.696441 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -190.713 Base-Backbone interact. energy: -0.749 local terms energy: -178.266082 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -602.730823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.793895 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -192.364 Base-Backbone interact. energy: -0.702 local terms energy: -163.463204 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -55.036 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: 497 Temperature: 1.100000 Total energy: -587.335117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390511 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.810 local terms energy: -174.186522 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.653 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: 497 Temperature: 1.150000 Total energy: -570.830578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.830578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.980721 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -178.269 Base-Backbone interact. energy: 2.054 local terms energy: -170.175481 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -569.650243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788771 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -181.382 Base-Backbone interact. energy: -0.022 local terms energy: -161.346392 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -549.054641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.090282 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -166.598 Base-Backbone interact. energy: -1.045 local terms energy: -162.726994 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.114 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: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -430.410634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.410634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.778614 (E_RNA) where: Base-Base interactions energy: -281.615 where: short stacking energy: -117.320 Base-Backbone interact. energy: 0.192 local terms energy: -149.355497 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -27.417 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: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -323.494651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.494651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.606653 (E_RNA) where: Base-Base interactions energy: -223.805 where: short stacking energy: -104.444 Base-Backbone interact. energy: 0.788 local terms energy: -100.590311 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -15.844 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) out arg RESULTS//1/SL1-260217-7c92df3b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -630.466122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.466122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.514454 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -182.721 Base-Backbone interact. energy: -0.277 local terms energy: -185.189683 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.833 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: 498 Temperature: 0.950000 Total energy: -624.682369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.682369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.718764 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -195.692 Base-Backbone interact. energy: -0.017 local terms energy: -191.099983 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -57.720 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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -604.775781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926114 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -186.155 Base-Backbone interact. energy: -0.033 local terms energy: -181.247083 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -51.004 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: 498 Temperature: 1.050000 Total energy: -608.003034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.041225 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -187.428 Base-Backbone interact. energy: -0.638 local terms energy: -176.621312 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -594.371308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434502 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -184.757 Base-Backbone interact. energy: -0.813 local terms energy: -168.436279 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -587.665573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984726 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.672 local terms energy: -173.715101 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -47.388 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: 498 Temperature: 1.200000 Total energy: -559.595116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970036 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -174.038 Base-Backbone interact. energy: -1.379 local terms energy: -162.081938 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -44.927 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: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -576.858126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997308 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -170.082 Base-Backbone interact. energy: -1.560 local terms energy: -168.583542 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -51.692 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: 498 Temperature: 1.300000 Total energy: -419.933659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.933659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.246287 (E_RNA) where: Base-Base interactions energy: -285.402 where: short stacking energy: -128.212 Base-Backbone interact. energy: -2.687 local terms energy: -132.157121 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -33.447 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -301.837908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.837908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.030308 (E_RNA) where: Base-Base interactions energy: -182.281 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.425 local terms energy: -119.324291 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -18.095 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) DONE DONE